ArticlePhysical chemistry chemical physics : PCCP2024
Reinvestigation of the internal glycan rearrangement of Lewis a and blood group type H1 epitopes.
Article in Physical chemistry chemical physics : PCCP, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Mechanistic study on the sulfate migration in glycosaminoglycans during MS fragmentation.Communications chemistry · 2026Article
- Collision-Induced Fragmentation of Oligosaccharides: Mechanistic Insights for Mass Spectrometry-Based Glycomics.Angewandte Chemie (International ed. in English) · 2025Review
- Stereoelectronic Effect of Protecting Groups on the Stability of Galactosyl Donor Intermediates.Molecules (Basel, Switzerland) · 2025Article
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Authors and funding
6 authors.
Funding
Abstract
Protonated ions of fucose-containing oligosaccharides are prone to undergo internal glycan rearrangement which results in chimeric fragments that obfuscate mass-spectrometric analysis. Lack of accessible tools that would facilitate systematic analysis of glycans in the gas phase limits our understanding of this phenomenon. In this work, we use density functional theory modeling to interpret cryogenic IR spectra of Lewis a and blood group type H1 trisaccharides and to establish whether these trisaccharides undergo the rearrangement during gas-phase analysis. Structurally unconstrained search reveals that none of the parent ions constitute a thermodynamic global minimum. In contrast, predicted collision cross sections and anharmonic IR spectra provide a good match to available experimental data which allowed us to conclude that fucose migration does not occur in these antigens. By comparing the predicted structures with those obtained for Lewis
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