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Literature DB >> 11500105

A novel formalism to characterize the degree of unsaturation of organic molecules.

M Badertscher¹, K Bischofberger, M E Munk, E Pretsch.

Abstract

The existing formalism to calculate the degree of unsaturation from the molecular formula of organic molecules cannot be applied to charged and/or disconnected species. Moreover, the calculated value depends on the assumed formal valence of each of the elements. In this work, we introduce a new formalism that eliminates these problems. The suggested property, degree of unsaturation, can be calculated from the molecular formula as well as from any structural representation of a molecule corresponding to that molecular formula.

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Year: 2001 PMID： 11500105 DOI： 10.1021/ci000135o

Source DB: PubMed Journal: J Chem Inf Comput Sci ISSN： 0095-2338

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Cited

7 in total

1. Characterization of Polyolefin Pyrolysis Species Produced Under Ambient Conditions by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry and Ion Mobility-Mass Spectrometry.

Authors: Mathilde Farenc; Matthias Witt; Kirsten Craven; Caroline Barrère-Mangote; Carlos Afonso; Pierre Giusti
Journal: J Am Soc Mass Spectrom Date: 2017-01-03 Impact factor: 3.109

2. An aldol-based build/couple/pair strategy for the synthesis of medium- and large-sized rings: discovery of macrocyclic histone deacetylase inhibitors.

Authors: Lisa A Marcaurelle; Eamon Comer; Sivaraman Dandapani; Jeremy R Duvall; Baudouin Gerard; Sarathy Kesavan; Maurice D Lee; Haibo Liu; Jason T Lowe; Jean-Charles Marie; Carol A Mulrooney; Bhaumik A Pandya; Ann Rowley; Troy D Ryba; Byung-Chul Suh; Jingqiang Wei; Damian W Young; Lakshmi B Akella; Nathan T Ross; Yan-Ling Zhang; Daniel M Fass; Surya A Reis; Wen-Ning Zhao; Stephen J Haggarty; Michelle Palmer; Michael A Foley
Journal: J Am Chem Soc Date: 2010-11-10 Impact factor: 15.419

7. Identification of lignin oligomers in Kraft lignin using ultra-high-performance liquid chromatography/high-resolution multiple-stage tandem mass spectrometry (UHPLC/HRMSⁿ).

Authors: Jens Prothmann; Peter Spégel; Margareta Sandahl; Charlotta Turner
Journal: Anal Bioanal Chem Date: 2018-10-10 Impact factor: 4.142

7 in total

A novel formalism to characterize the degree of unsaturation of organic molecules.

1. Characterization of Polyolefin Pyrolysis Species Produced Under Ambient Conditions by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry and Ion Mobility-Mass Spectrometry.

2. An aldol-based build/couple/pair strategy for the synthesis of medium- and large-sized rings: discovery of macrocyclic histone deacetylase inhibitors.

3. In vitro cleavage of diisocyanate-glutathione conjugates by human gamma-glutamyl transpeptidase-1.

4. Advances in structure elucidation of small molecules using mass spectrometry.

5. Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry.

6. Protic Ionic Liquids for Lignin Extraction-A Lignin Characterization Study.

7. Identification of lignin oligomers in Kraft lignin using ultra-high-performance liquid chromatography/high-resolution multiple-stage tandem mass spectrometry (UHPLC/HRMSⁿ).