Spectrum CCMSLIB00000078215 for Zafirlukast (Accolate)

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
107753-78-6
C31H33N3O6S
575.209006776
O=C(OC1CCCC1)NC=2C=CC3=C(C2)C(=CN3C)CC4=CC=C(C=C4OC)C(=O)NS(=O)(=O)C=5C=CC=CC5C
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)
YEEZWCHGZNKEEK-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
575.209
1
Plate3_61_88_GH1_01_16501.mzXML
MS2
GNPS-SELLECKCHEM-FDA-PART2
negarg, Garg_Neha, Dorrestein
positive
598.198
3.6660050847628924
0.6543961672321722
[M+Na]+
1.2985265749235084 ppm
-7.767760000660928E-4 Da