Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)

Chemical Information

molecular Image
InChI InChI=1S/C26H36O4S/c1-17-4-7-20(8-5-17)31(28,29)30-19-12-14-25(2)18(16-19)6-9-21-22-10-11-24(27)26(22,3)15-13-23(21)25/h4-5,7-8,18-19,21-23H,6,9-16H2,1-3H3/t18-,19-,21-,22-,23-,25-,26-/m0/s1
SMILES Cc1ccc(cc1)S(=O)(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
InChI Key HNTMKSKJRZRWKS-MWLOVLLCSA-N
Molecular Formula C26H36O4S
Exact Mass 444.627 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/HNTMKSKJRZRWKS-MWLOVLLCSA-N/CHMO0000470
License URL
Source https://www.chemotion-repository.net/inchikey/HNTMKSKJRZRWKS-MWLOVLLCSA-N/CHMO0000470
Version
Author Vanessa Koch
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-05-21
Related Molecule
  • [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
    • Field Value
    Measurement Technique mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    ZINC000002557138 ZINC
    CB4547509 ChemicalBook
    J34.340D Nikkaji
    14056196 PubChem
    SCHEMBL2435124 SureChEMBL
    The data in this table is sourced from UniChem at EBI.