Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)

Chemical Information

molecular Image
InChI InChI=1S/C27H40O8/c1-15(28)32-14-27-13-24(34-17(3)30)23(33-16(2)29)12-19(27)6-7-20-21-8-9-25(35-18(4)31)26(21,5)11-10-22(20)27/h19-25H,6-14H2,1-5H3/t19-,20-,21-,22-,23+,24+,25-,26-,27+/m0/s1
SMILES CC(=O)OC[C@]12C[C@@H](OC(=O)C)[C@@H](C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)C)C)OC(=O)C
InChI Key CSMKROZAGQDXRJ-PDKVRDFNSA-N
Molecular Formula C27H40O8
Exact Mass 492.602 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/CSMKROZAGQDXRJ-PDKVRDFNSA-N/CHMO0000470
License URL
Source https://www.chemotion-repository.net/inchikey/CSMKROZAGQDXRJ-PDKVRDFNSA-N/CHMO0000470
Version
Author Vanessa Koch
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-05-21
Related Molecule
  • [(2R,3R,5S,8R,9S,10R,13S,14S,17S)-2,3,17-triacetyloxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
    • Field Value
    Measurement Technique mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    138453478 PubChem
    The data in this table is sourced from UniChem at EBI.