Dataset

Montelukast

This MassBank record with Accession MSBNK-Eawag-EQ01072201 contains the MS2 mass spectrum of Montelukast with the InChIkey UCHDWCPVSPXUMX-UHFFFAOYSA-N.

Chemical Info

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)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O
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-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01072201
Version
Author
Maintainer
Language
MetadataCreated 2025-02-09T09:30:06.242580
MetadataModified 2025-02-09T09:30:06.444538
MetadataPublished 2024-06-14
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
4248 PubChem
HMDB0247798 Human Metabolome Database
94358 ChEBI
PD055776 ProbesDrugs
The data in this table is sourced from UniChem at EBI.