PubChemLite - Zafirlukast (C31H33N3O6S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	576.21628	235.5
[M+Na]+	598.19822	245.4
[M+NH4]+	593.24282	239.5
[M+K]+	614.17216	241.7
[M-H]-	574.20172	241.2
[M+Na-2H]-	596.18367	242.1
[M]+	575.20845	238.7
[M]-	575.20955	238.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.21628

235.5

[M+Na]+

598.19822

245.4

[M+NH4]+

593.24282

239.5

[M+K]+

614.17216

241.7

[M-H]-

574.20172

241.2

[M+Na-2H]-

596.18367

242.1

[M]+

575.20845

238.7

[M]-

575.20955

238.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Zafirlukast

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe