PubChemLite - Gpr40 activator 2 (C28H29NO6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1C2=CC=CC(=C2)COC3=CC=C(C=C3)C4=CC(=O)NS4=O)C)OCCCS(=O)(=O)C

InChI

InChI=1S/C28H29NO6S2/c1-19-14-25(34-12-5-13-37(3,32)33)15-20(2)28(19)23-7-4-6-21(16-23)18-35-24-10-8-22(9-11-24)26-17-27(30)29-36(26)31/h4,6-11,14-17H,5,12-13,18H2,1-3H3,(H,29,30)

InChIKey

AUYCNSCKGNAXFS-UHFFFAOYSA-N

Compound name

5-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one

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]+	540.15088	229.4
[M+Na]+	562.13282	236.7
[M-H]-	538.13632	239.4
[M+NH4]+	557.17742	235.0
[M+K]+	578.10676	229.2
[M+H-H2O]+	522.14086	220.4
[M+HCOO]-	584.14180	238.4
[M+CH3COO]-	598.15745	241.7
[M+Na-2H]-	560.11827	225.3
[M]+	539.14305	236.9
[M]-	539.14415	236.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.15088

229.4

[M+Na]+

562.13282

236.7

[M-H]-

538.13632

239.4

[M+NH4]+

557.17742

235.0

[M+K]+

578.10676

229.2

[M+H-H2O]+

522.14086

220.4

[M+HCOO]-

584.14180

238.4

[M+CH3COO]-

598.15745

241.7

[M+Na-2H]-

560.11827

225.3

[M]+

539.14305

236.9

[M]-

539.14415

236.9

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

Gpr40 activator 2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe