Dataset

Bicalutamide; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M-H]-

This MassBank record with Accession MSBNK-Eawag-EQ00280957 contains the MS2 mass spectrum of Bicalutamide with the InChIkey LKJPYSCBVHEWIU-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)
SMILES CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F
InChI Key LKJPYSCBVHEWIU-UHFFFAOYSA-N
Molecular Formula C18H14F4N2O4S
Exact Mass 430.061 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-EQ00280957
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MetadataPublished 2024-06-14
Related Molecule
  • N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SAM001246612 NIH Clinical Collection
    12014029 PubChem: Drugs of the Future
    DB01128 DrugBank
    CHEMBL409 ChEMBL
    18525 BindingDB
    J636.420I Nikkaji
    CASODEX rxnorm
    BICALUTAMIDE rxnorm
    ICI176,334-1 clinicaltrials
    BICALUTAMIDE clinicaltrials
    CASODEX clinicaltrials
    ICI 176,334 clinicaltrials
    ICI-176334 clinicaltrials
    HY-14249 MedChemExpress
    A0Z3NAU9DP FDA SRS
    DTXSID2022678 EPA CompTox Dashboard
    367 DrugCentral
    BICALUTAMIDE DailyMed
    2863 Guide to Pharmacology
    144093 ChEBI
    PA164746255 PharmGKB
    HMDB0015260 Human Metabolome Database
    bicalutamide DailyMed
    CB7457827 ChemicalBook
    14807515 PubChem: Thomson Pharma
    2375 PubChem
    PD000730 ProbesDrugs
    LSM-1437 LINCS
    SCHEMBL3611 SureChEMBL
    Bicalutamide(Casodex) Selleck
    bicalutamide Atlas
    901471 eMolecules
    The data in this table is sourced from UniChem at EBI.