Dataset

Raloxifene; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU275404 contains the MS2 mass spectrum of Raloxifene with the InChIkey GZUITABIAKMVPG-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
SMILES OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2
InChI Key GZUITABIAKMVPG-UHFFFAOYSA-N
Molecular Formula C28H27NO4S
Exact Mass 473.166 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-Athens_Univ-AU275404
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MetadataPublished 2019-05-30
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00481 drugbank
    CHEBI:8772 chebi
    RAL rcsb_pdb
    CHEMBL81 chembl
    29362592 surechembl
    6144 surechembl
    5035 pubchem
    RAL - Ideal conformer pdbe
    2820 gtopdb
    PD004108 probes_and_drugs
    4142 brenda
    78064 brenda
    YX9162EO3I fdasrs
    HMDB0014624 hmdb
    2351 drugcentral
    19441 bindingdb
    The data in this table is sourced from UniChem at EBI.