Dataset

Apalutamide; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01103003 contains the MS2 mass spectrum of Apalutamide with the InChIkey HJBWBFZLDZWPHF-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31)
SMILES CNC(=O)C1=C(C=C(C=C1)N2C(=S)N(C(=O)C23CCC3)C4=CC(=C(N=C4)C#N)C(F)(F)F)F
InChI Key HJBWBFZLDZWPHF-UHFFFAOYSA-N
Molecular Formula C21H15F4N5O2S
Exact Mass 477.088 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-Eawag-EQ01103003
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Maintainer
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MetadataPublished 2024-06-14
Related Molecule
  • 4-[7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB11901 drugbank
    CHEMBL3183409 chembl
    29351392 surechembl
    29396285 surechembl
    909297 surechembl
    24872560 pubchem
    4T36H88UA7 fdasrs
    9043 gtopdb
    PD010552 probes_and_drugs
    FAVYEK CCDC
    HMDB0248608 hmdb
    Molport-027-720-961 molport
    5278 drugcentral
    50094975 bindingdb
    The data in this table is sourced from UniChem at EBI.