PubChemLite - Zafirlukast m6 metabolite (C31H33N3O7S)

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)OC5CCC(C5)O)C)OC

InChI

InChI=1S/C31H33N3O7S/c1-19-6-4-5-7-29(19)42(38,39)33-30(36)21-9-8-20(28(15-21)40-3)14-22-18-34(2)27-13-10-23(16-26(22)27)32-31(37)41-25-12-11-24(35)17-25/h4-10,13,15-16,18,24-25,35H,11-12,14,17H2,1-3H3,(H,32,37)(H,33,36)

InChIKey

OPQKYGDYABHOST-UHFFFAOYSA-N

Compound name

(3-hydroxycyclopentyl) 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]+	592.21118	238.8
[M+Na]+	614.19312	242.7
[M-H]-	590.19662	250.7
[M+NH4]+	609.23772	243.7
[M+K]+	630.16706	239.4
[M+H-H2O]+	574.20116	230.7
[M+HCOO]-	636.20210	252.3
[M+CH3COO]-	650.21775	257.4
[M+Na-2H]-	612.17857	236.0
[M]+	591.20335	245.4
[M]-	591.20445	245.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.21118

238.8

[M+Na]+

614.19312

242.7

[M-H]-

590.19662

250.7

[M+NH4]+

609.23772

243.7

[M+K]+

630.16706

239.4

[M+H-H2O]+

574.20116

230.7

[M+HCOO]-

636.20210

252.3

[M+CH3COO]-

650.21775

257.4

[M+Na-2H]-

612.17857

236.0

[M]+

591.20335

245.4

[M]-

591.20445

245.4

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

Zafirlukast m6 metabolite

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe