PubChemLite - Gw7647 (C29H46N2O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)O)SC1=CC=C(C=C1)CCN(CCCCC2CCCCC2)C(=O)NC3CCCCC3

InChI

InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)

InChIKey

PKNYXWMTHFMHKD-UHFFFAOYSA-N

Compound name

2-[4-[2-[4-cyclohexylbutyl(cyclohexylcarbamoyl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoic 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]+	503.33018	222.9
[M+Na]+	525.31212	216.9
[M-H]-	501.31562	227.5
[M+NH4]+	520.35672	227.7
[M+K]+	541.28606	212.7
[M+H-H2O]+	485.32016	212.8
[M+HCOO]-	547.32110	228.3
[M+CH3COO]-	561.33675	245.4
[M+Na-2H]-	523.29757	217.2
[M]+	502.32235	217.8
[M]-	502.32345	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.33018

222.9

[M+Na]+

525.31212

216.9

[M-H]-

501.31562

227.5

[M+NH4]+

520.35672

227.7

[M+K]+

541.28606

212.7

[M+H-H2O]+

485.32016

212.8

[M+HCOO]-

547.32110

228.3

[M+CH3COO]-

561.33675

245.4

[M+Na-2H]-

523.29757

217.2

[M]+

502.32235

217.8

[M]-

502.32345

217.8

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

Gw7647

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe