Dataset

Zafirlukast; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]-

This MassBank record with Accession MSBNK-Eawag-EQ01108655 contains the MS2 mass spectrum of Zafirlukast with the InChIkey YEEZWCHGZNKEEK-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)
SMILES COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C
InChI Key YEEZWCHGZNKEEK-UHFFFAOYSA-N
Molecular Formula C31H33N3O6S
Exact Mass 575.209 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-EQ01108655
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MetadataPublished 2024-06-14
Related Molecule
  • cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00549 drugbank
    CHEBI:10100 chebi
    ZLK rcsb_pdb
    CHEMBL603 chembl
    29372773 surechembl
    29861631 surechembl
    30885065 surechembl
    4175 surechembl
    5717 pubchem
    XZ629S5L50 fdasrs
    ZLK - Ideal conformer pdbe
    3322 gtopdb
    PD002945 probes_and_drugs
    AHIHAC CCDC
    HMDB0014689 hmdb
    Molport-003-850-873 molport
    2855 drugcentral
    50009073 bindingdb
    The data in this table is sourced from UniChem at EBI.