Dataset

Montelukast; LC-ESI-QTOF; MS2; CE: Ramp 27.4-41.1 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU274506 contains the MS2 mass spectrum of Montelukast with the InChIkey UCHDWCPVSPXUMX-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)
SMILES CC(C)(O)C1=CC=CC=C1CCC(SCC1(CC(O)=O)CC1)C1=CC=CC(C=CC2=NC3=C(C=CC(Cl)=C3)C=C2)=C1
InChI Key UCHDWCPVSPXUMX-UHFFFAOYSA-N
Molecular Formula C35H36ClNO3S
Exact Mass 585.210 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-AU274506
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MetadataPublished 2019-05-30
Related Molecule
  • 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:94358 chebi
    130083 surechembl
    29674830 surechembl
    4248 pubchem
    3340 gtopdb
    PD055776 probes_and_drugs
    PD153074 probes_and_drugs
    HMDB0247798 hmdb
    The data in this table is sourced from UniChem at EBI.