Dataset

Digoxigenin; LC-APCI-QTOF; MS; POSITIVE

This MassBank record with Accession MSBNK-Washington_State_Univ-BML81097 contains the MS mass spectrum of Digoxigenin with the InChIkey SHIBSTMRCDJXLN-KCZCNTNESA-N.

Chemical Information

molecular Image
InChI InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1
SMILES C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O
InChI Key SHIBSTMRCDJXLN-KCZCNTNESA-N
Molecular Formula C23H34O5
Exact Mass 390.241 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML81097
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB03671 drugbank
    LMST01120008 lipidmaps
    DOG rcsb_pdb
    CHEMBL1153 chembl
    21105 surechembl
    15478 pubchem
    NQ1SX9LNAU fdasrs
    PD013277 probes_and_drugs
    DIGOXD CCDC
    75605 brenda
    Molport-004-955-165 molport
    225707 bindingdb
    The data in this table is sourced from UniChem at EBI.