PubChemLite - Fonsartan (C26H32N4O5S2)

Structural Information

Molecular Formula

SMILES

CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)NCCC)C(=O)O)SC

InChI

InChI=1S/C26H32N4O5S2/c1-4-6-11-22-28-24(36-3)23(25(31)32)30(22)17-18-12-14-19(15-13-18)20-9-7-8-10-21(20)37(34,35)29-26(33)27-16-5-2/h7-10,12-15H,4-6,11,16-17H2,1-3H3,(H,31,32)(H2,27,29,33)

InChIKey

DKCCTYVLJMSFOG-UHFFFAOYSA-N

Compound name

2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

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]+	545.18868	228.7
[M+Na]+	567.17062	232.7
[M-H]-	543.17412	233.8
[M+NH4]+	562.21522	232.1
[M+K]+	583.14456	225.3
[M+H-H2O]+	527.17866	219.5
[M+HCOO]-	589.17960	236.7
[M+CH3COO]-	603.19525	247.8
[M+Na-2H]-	565.15607	225.8
[M]+	544.18085	235.0
[M]-	544.18195	235.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.18868

228.7

[M+Na]+

567.17062

232.7

[M-H]-

543.17412

233.8

[M+NH4]+

562.21522

232.1

[M+K]+

583.14456

225.3

[M+H-H2O]+

527.17866

219.5

[M+HCOO]-

589.17960

236.7

[M+CH3COO]-

603.19525

247.8

[M+Na-2H]-

565.15607

225.8

[M]+

544.18085

235.0

[M]-

544.18195

235.0

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

Fonsartan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe