PubChemLite - Gw9474 (*sodium salt*) (C27H25N3O6S)

Structural Information

Molecular Formula

SMILES

CCC(=O)NS(=O)(=O)C1=CC(=C(C=C1)NC(=O)COC2=CC=CC=C2C(=O)C3=CC(=CC(=C3)C#N)C)C

InChI

InChI=1S/C27H25N3O6S/c1-4-25(31)30-37(34,35)21-9-10-23(18(3)13-21)29-26(32)16-36-24-8-6-5-7-22(24)27(33)20-12-17(2)11-19(14-20)15-28/h5-14H,4,16H2,1-3H3,(H,29,32)(H,30,31)

InChIKey

KEUFNFPDPJWGQH-UHFFFAOYSA-N

Compound name

N-[4-[[2-[2-(3-cyano-5-methylbenzoyl)phenoxy]acetyl]amino]-3-methylphenyl]sulfonylpropanamide

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]+	520.15368	238.2
[M+Na]+	542.13562	244.3
[M-H]-	518.13912	245.2
[M+NH4]+	537.18022	242.1
[M+K]+	558.10956	239.2
[M+H-H2O]+	502.14366	221.5
[M+HCOO]-	564.14460	249.5
[M+CH3COO]-	578.16025	253.5
[M+Na-2H]-	540.12107	234.6
[M]+	519.14585	237.4
[M]-	519.14695	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.15368

238.2

[M+Na]+

542.13562

244.3

[M-H]-

518.13912

245.2

[M+NH4]+

537.18022

242.1

[M+K]+

558.10956

239.2

[M+H-H2O]+

502.14366

221.5

[M+HCOO]-

564.14460

249.5

[M+CH3COO]-

578.16025

253.5

[M+Na-2H]-

540.12107

234.6

[M]+

519.14585

237.4

[M]-

519.14695

237.4

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

Gw9474 (sodium salt)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe