Spectrum FiehnHILIC001584 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
1.01315
99
negative
HCD (NCE 20-30-40%)
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.6161263595576
0.539476232180223
574.2014
[M-H]-
0.5760626845242441 ppm
-3.3077599994157936E-4 Da