Spectrum FiehnHILIC002423 for Zafirlukast

Rating: (*)★(*)★(*)★(*)★(*)★
  • Originally submitted to the Fiehn Lab HILIC Library

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
YEEZWCHGZNKEEK-UHFFFAOYSA-N
C31H33N3O6S
575.209006776
O=S(=O)(N=C(O)C1=CC=C(C(OC)=C1)CC2=CN(C=3C=CC(N=C(O)OC4CCCC4)=CC32)C)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)

Mass Spectral Metadata

NameValue
M + 0
67
15 eV
positive
1.005417
35 eV
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
2.362193084935406
0.48529560683732065
576.2214
[M+H]+
7.676257771739894 ppm
0.0044232239999928424 Da