PubChemLite - Grapiprant (C26H29N5O3S)

Structural Information

Molecular Formula

SMILES

CCC1=NC2=C(N1C3=CC=C(C=C3)CCNC(=O)NS(=O)(=O)C4=CC=C(C=C4)C)C=C(N=C2C)C

InChI

InChI=1S/C26H29N5O3S/c1-5-24-29-25-19(4)28-18(3)16-23(25)31(24)21-10-8-20(9-11-21)14-15-27-26(32)30-35(33,34)22-12-6-17(2)7-13-22/h6-13,16H,5,14-15H2,1-4H3,(H2,27,30,32)

InChIKey

HZVLFTCYCLXTGV-UHFFFAOYSA-N

Compound name

1-[2-[4-(2-ethyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea

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]+	492.20638	222.2
[M+Na]+	514.18832	230.9
[M-H]-	490.19182	230.2
[M+NH4]+	509.23292	228.4
[M+K]+	530.16226	223.5
[M+H-H2O]+	474.19636	211.8
[M+HCOO]-	536.19730	237.1
[M+CH3COO]-	550.21295	243.6
[M+Na-2H]-	512.17377	223.1
[M]+	491.19855	229.2
[M]-	491.19965	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.20638

222.2

[M+Na]+

514.18832

230.9

[M-H]-

490.19182

230.2

[M+NH4]+

509.23292

228.4

[M+K]+

530.16226

223.5

[M+H-H2O]+

474.19636

211.8

[M+HCOO]-

536.19730

237.1

[M+CH3COO]-

550.21295

243.6

[M+Na-2H]-

512.17377

223.1

[M]+

491.19855

229.2

[M]-

491.19965

229.2

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

Grapiprant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe