Direct (LC-)MS Identification of Regioisomers from C-H Functionalization by Partial Isotopic Labeling.

ABSTRACT: C-H functionalization of complex substrates is highly enabling in total synthesis and in the development of late-stage drug candidates. Much work has been dedicated to developing new methods as well as predictive modeling to accelerate route scouting. However, workflows to identify regioisomeric products are arduous, typically requiring chromatographic separation and/or nuclear magnetic resonance spectroscopy analysis. In addition, most reports focus on major products or do not assign regioisomeric products, which biases predictive models constructed from such data. Herein, we present a novel approach to complex reaction analysis utilizing partial deuterium labels, which enables direct product identification via liquid chromatography-mass spectrometry. When combined with spectral deconvolu

SUBMITTER: Sojdak CA 

PROVIDER: S-EPMC11868960 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature