Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)

Chemical Information

molecular Image
InChI InChI=1S/C25H36O7/c1-14(26)30-13-25-12-22(32-16(3)28)21(31-15(2)27)11-17(25)5-6-18-19-7-8-23(29)24(19,4)10-9-20(18)25/h17-22H,5-13H2,1-4H3/t17-,18-,19-,20-,21+,22+,24-,25+/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]1CCC2=O)C)OC(=O)C
InChI Key GRLFNFHHZSKCQP-JVEHDRCYSA-N
Molecular Formula C25H36O7
Exact Mass 448.549 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/GRLFNFHHZSKCQP-JVEHDRCYSA-N/CHMO0000470
License URL
Source https://www.chemotion-repository.net/inchikey/GRLFNFHHZSKCQP-JVEHDRCYSA-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)-2,3-diacetyloxy-13-methyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
    • Field Value
    Measurement Technique mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.