CID 5717

Zafirlukast

Structural Information

Molecular Formula
C31H33N3O6S
SMILES
CC1=CC=CC=C1S(=O)(=O)NC(=O)C2=CC(=C(C=C2)CC3=CN(C4=C3C=C(C=C4)NC(=O)OC5CCCC5)C)OC
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)
InChIKey
YEEZWCHGZNKEEK-UHFFFAOYSA-N
Compound name
cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

654
References

34098
Patents

575.209 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.21628 237.5
[M+Na]+ 598.19822 241.6
[M-H]- 574.20172 250.4
[M+NH4]+ 593.24282 243.6
[M+K]+ 614.17216 237.8
[M+H-H2O]+ 558.20626 228.8
[M+HCOO]- 620.20720 252.4
[M+CH3COO]- 634.22285 255.6
[M+Na-2H]- 596.18367 234.7
[M]+ 575.20845 243.9
[M]- 575.20955 243.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.