CID 56603715

Gsk-677954

Structural Information

Molecular Formula
C34H36F3N3O4S2
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

compound 2d structure
1
Annotation Hits

0
References

11
Patents

671.20996 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.21724 250.3
[M+Na]+ 694.19918 258.3
[M+NH4]+ 689.24378 252.2
[M+K]+ 710.17312 250.8
[M-H]- 670.20268 251.6
[M+Na-2H]- 692.18463 255.4
[M]+ 671.20941 252.4
[M]- 671.21051 252.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe