PubChemLite - Taranabant (C27H25ClF3N3O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@@H](CC1=CC=C(C=C1)Cl)C2=CC=CC(=C2)C#N)NC(=O)C(C)(C)OC3=NC=C(C=C3)C(F)(F)F

InChI

InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1

InChIKey

QLYKJCMUNUWAGO-GAJHUEQPSA-N

Compound name

N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[5-(trifluoromethyl)pyridin-2-yl]oxypropanamide

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]+	516.16603	217.5
[M+Na]+	538.14797	227.1
[M+NH4]+	533.19257	217.6
[M+K]+	554.12191	217.4
[M-H]-	514.15147	210.0
[M+Na-2H]-	536.13342	220.0
[M]+	515.15820	216.1
[M]-	515.15930	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.16603

217.5

[M+Na]+

538.14797

227.1

[M+NH4]+

533.19257

217.6

[M+K]+

554.12191

217.4

[M-H]-

514.15147

210.0

[M+Na-2H]-

536.13342

220.0

[M]+

515.15820

216.1

[M]-

515.15930

216.1

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

Taranabant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe