S50 | CCSCOMPEND | The Unified Collision Cross Section (CCS) Compendium

The Unified Collision Cross Section (CCS) Compendium contains >3800 experimental collision cross section values (drift tube MS) for multiple adducts, provided by Jackie Picache and John McLean, Vanderbilt. Further details available here: https://lab.vanderbilt.edu/mclean-group/collision-cross-section-database/. Dataset DOI: 10.5281/zenodo.2658162.

v0.1.1: removed char errors in InChIKey file. v0.1.2 (17 July 2022): added SMILES and separate substance deposition file, updated InChIKeys. SMILES were added via InChIKey in the CCS records (PubChem ID Exchange) then filling in gaps using PubChem Search to find the preferred tautomer; the substance deposition created from unique CIDs (via webchem), then the InChIKey file was created from this. v0.1.3 (19 July 2022): mapped to parents; substance deposition, SMILES, CIDs and annotations now based on parent form (not original salt form).