Dataset

Pregnanetriol; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]-

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N108627_9C9C contains the MS2 mass spectrum of Pregnanetriol with the InChIkey SCPADBBISMMJAW-UHHUKTEYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18-,19-,20-,21-/m0/s1
SMILES C[C@@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O)O
InChI Key SCPADBBISMMJAW-UHHUKTEYSA-N
Molecular Formula C21H36O3
Exact Mass 336.266 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_N108627_9C9C
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MetadataPublished 2022-04-09
Related Molecule
  • (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:34464 chebi
    CHEMBL1878246 chembl
    607860 surechembl
    101967 pubchem
    43822S61TB fdasrs
    PD151308 probes_and_drugs
    Molport-003-939-160 molport
    The data in this table is sourced from UniChem at EBI.