Dataset

Sissotrine; LC-ESI-QTOF; MS; NEGATIVE

This MassBank record with Accession MSBNK-Washington_State_Univ-BML82186 contains the MS mass spectrum of Sissotrine with the InChIkey LFEUICHQZGNOHD-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3
SMILES COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O
InChI Key LFEUICHQZGNOHD-UHFFFAOYSA-N
Molecular Formula C22H22O10
Exact Mass 446.121 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-BML82186
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MetadataPublished 2016-01-19
Related Molecule
  • 5-hydroxy-3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    HMDB0033990 Human Metabolome Database
    5358913 PubChem
    30157472 eMolecules
    5928-26-7 ACToR
    60024539 NMRShiftDB
    MCULE-5786116593 Mcule
    SCHEMBL21013018 SureChEMBL
    CHEMBL1405026 ChEMBL
    The data in this table is sourced from UniChem at EBI.