Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)

Chemical Information

molecular Image
InChI InChI=1S/C21H34O3/c1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)23-11-12-24-21/h14-18,22H,3-13H2,1-2H3/t14-,15-,16+,17-,18-,19-,20-/m0/s1
SMILES O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC12OCCO1)C)C
InChI Key XNJOZXWLEFEFEX-DSWGTCOTSA-N
Molecular Formula C21H34O3
Exact Mass 334.493 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XNJOZXWLEFEFEX-DSWGTCOTSA-N/CHMO0000470
License URL
Source https://www.chemotion-repository.net/inchikey/XNJOZXWLEFEFEX-DSWGTCOTSA-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-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
    • Field Value
    Measurement Technique mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    137280694 PubChem: Thomson Pharma
    SCHEMBL10273258 SureChEMBL
    12020913 PubChem
    ZINC000118914887 ZINC
    J3.074.607D Nikkaji
    The data in this table is sourced from UniChem at EBI.