PubChemLite - Pharmagsid_47315 (C33H34F3N3O4S2)

Structural Information

Molecular Formula

SMILES

CCC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)CN4CCN(CC4)C5=CC=C(C=C5)OC)OCC(=O)O

InChI

InChI=1S/C33H34F3N3O4S2/c1-3-22-18-27(12-13-29(22)43-20-31(40)41)44-21-30-28(37-32(45-30)23-4-6-24(7-5-23)33(34,35)36)19-38-14-16-39(17-15-38)25-8-10-26(42-2)11-9-25/h4-13,18H,3,14-17,19-21H2,1-2H3,(H,40,41)

InChIKey

CESIUPFUCGHEPP-UHFFFAOYSA-N

Compound name

2-[2-ethyl-4-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic 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]+	658.20158	249.7
[M+Na]+	680.18352	254.0
[M-H]-	656.18702	254.9
[M+NH4]+	675.22812	247.4
[M+K]+	696.15746	244.9
[M+H-H2O]+	640.19156	236.2
[M+HCOO]-	702.19250	248.6
[M+CH3COO]-	716.20815	261.9
[M+Na-2H]-	678.16897	241.9
[M]+	657.19375	250.6
[M]-	657.19485	250.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

658.20158

249.7

[M+Na]+

680.18352

254.0

[M-H]-

656.18702

254.9

[M+NH4]+

675.22812

247.4

[M+K]+

696.15746

244.9

[M+H-H2O]+

640.19156

236.2

[M+HCOO]-

702.19250

248.6

[M+CH3COO]-

716.20815

261.9

[M+Na-2H]-

678.16897

241.9

[M]+

657.19375

250.6

[M]-

657.19485

250.6

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

Pharmagsid_47315

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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