Dataset

Zafirlukast

This MassBank record with Accession MSBNK-Eawag-EQ01108654 contains the MS2 mass spectrum of Zafirlukast with the InChIkey YEEZWCHGZNKEEK-UHFFFAOYSA-N.

Chemical Info

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-EQ01108654
Version
Author
Maintainer
Language
MetadataCreated 2025-02-09T09:54:41.116024
MetadataModified 2025-02-09T09:54:41.311558
MetadataPublished 2024-06-14
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
HY-17492 MedChemExpress
ACCOLATE clinicaltrials
DTXSID5023746 EPA CompTox Dashboard
2855 DrugCentral
3322 Guide to Pharmacology
J322.324H Nikkaji
AHIHAC CCDC
50009073 BindingDB
ZAFIRLUKAST DailyMed
ACCOLATE rxnorm
ZAFIRLUKAST rxnorm
ZAFIRLUKAST clinicaltrials
SAM001246577 NIH Clinical Collection
10100 ChEBI
C07206 KEGG Ligand
DB00549 DrugBank
12014035 PubChem: Drugs of the Future
CHEMBL603 ChEMBL
5717 PubChem
PD002945 ProbesDrugs
ZLK PDBe
XZ629S5L50 FDA SRS
LSM-5792 LINCS
107753-78-6 ACToR
PA451949 PharmGKB
SCHEMBL4175 SureChEMBL
Zafirlukast(Accolate) Selleck
14788829 PubChem: Thomson Pharma
1989568 eMolecules
MCULE-2053856450 Mcule
ZINC000000896717 ZINC
CB8703479 ChemicalBook
zafirlukast DailyMed
HMDB0014689 Human Metabolome Database
The data in this table is sourced from UniChem at EBI.