PubChemLite - Gsk-677954 (C34H36F3N3O4S2)

Structural Information

Molecular Formula

SMILES

CCC(CC)(C(=O)O)OC1=CC=C(C=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)N4CCN(CC4)C5=CC=C(C=C5)OC

InChI

InChI=1S/C34H36F3N3O4S2/c1-4-33(5-2,32(41)42)44-27-14-16-28(17-15-27)45-22-29-30(38-31(46-29)23-6-8-24(9-7-23)34(35,36)37)40-20-18-39(19-21-40)25-10-12-26(43-3)13-11-25/h6-17H,4-5,18-22H2,1-3H3,(H,41,42)

InChIKey

COHCTXOFKQXTRQ-UHFFFAOYSA-N

Compound name

2-ethyl-2-[4-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]butanoic 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]+	672.21724	253.0
[M+Na]+	694.19918	256.2
[M-H]-	670.20268	257.9
[M+NH4]+	689.24378	250.0
[M+K]+	710.17312	247.9
[M+H-H2O]+	654.20722	239.8
[M+HCOO]-	716.20816	250.3
[M+CH3COO]-	730.22381	263.8
[M+Na-2H]-	692.18463	247.1
[M]+	671.20941	253.3
[M]-	671.21051	253.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

672.21724

253.0

[M+Na]+

694.19918

256.2

[M-H]-

670.20268

257.9

[M+NH4]+

689.24378

250.0

[M+K]+

710.17312

247.9

[M+H-H2O]+

654.20722

239.8

[M+HCOO]-

716.20816

250.3

[M+CH3COO]-

730.22381

263.8

[M+Na-2H]-

692.18463

247.1

[M]+

671.20941

253.3

[M]-

671.21051

253.3

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

Gsk-677954

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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