Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)

Chemical Information

molecular Image
InChI InChI=1S/C28H40O4/c1-18(29)32-25-15-20-9-10-21-22-11-12-26(31-17-19-7-5-4-6-8-19)27(22,2)14-13-23(21)28(20,3)16-24(25)30/h4-8,20-26,30H,9-17H2,1-3H3/t20-,21-,22-,23-,24-,25+,26-,27-,28-/m0/s1
SMILES CC(=O)O[C@@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1O)C)CC[C@]1([C@H]3CC[C@@H]1OCc1ccccc1)C
InChI Key GMCHYIIYPFNRQB-ZZJJTSTKSA-N
Molecular Formula C28H40O4
Exact Mass 440.615 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/GMCHYIIYPFNRQB-ZZJJTSTKSA-N/CHMO0000470
License URL
Source https://www.chemotion-repository.net/inchikey/GMCHYIIYPFNRQB-ZZJJTSTKSA-N/CHMO0000470
Version
Author Vanessa Koch
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-05-21
Related Molecule
  • [(2S,3R,5S,8R,9S,10S,13S,14S,17S)-2-hydroxy-10,13-dimethyl-17-phenylmethoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
    • Field Value
    Measurement Technique mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    138453440 PubChem
    The data in this table is sourced from UniChem at EBI.