PubChemLite - Gw-5634 free acid (C26H22ClN3O6S)

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)Cl)C

InChI

InChI=1S/C26H22ClN3O6S/c1-3-24(31)30-37(34,35)20-8-9-22(16(2)10-20)29-25(32)15-36-23-7-5-4-6-21(23)26(33)18-11-17(14-28)12-19(27)13-18/h4-13H,3,15H2,1-2H3,(H,29,32)(H,30,31)

InChIKey

HFZFOZBELSHLFI-UHFFFAOYSA-N

Compound name

N-[4-[[2-[2-(3-chloro-5-cyanobenzoyl)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]+	540.09908	238.6
[M+Na]+	562.08102	246.1
[M-H]-	538.08452	246.2
[M+NH4]+	557.12562	243.0
[M+K]+	578.05496	239.9
[M+H-H2O]+	522.08906	223.4
[M+HCOO]-	584.09000	246.7
[M+CH3COO]-	598.10565	253.8
[M+Na-2H]-	560.06647	235.5
[M]+	539.09125	240.1
[M]-	539.09235	240.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.09908

238.6

[M+Na]+

562.08102

246.1

[M-H]-

538.08452

246.2

[M+NH4]+

557.12562

243.0

[M+K]+

578.05496

239.9

[M+H-H2O]+

522.08906

223.4

[M+HCOO]-

584.09000

246.7

[M+CH3COO]-

598.10565

253.8

[M+Na-2H]-

560.06647

235.5

[M]+

539.09125

240.1

[M]-

539.09235

240.1

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

Gw-5634 free acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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