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	224.4
[M+Na]+	538.14797	231.2
[M-H]-	514.15147	225.8
[M+NH4]+	533.19257	228.0
[M+K]+	554.12191	222.9
[M+H-H2O]+	498.15601	205.6
[M+HCOO]-	560.15695	229.4
[M+CH3COO]-	574.17260	250.5
[M+Na-2H]-	536.13342	221.9
[M]+	515.15820	218.7
[M]-	515.15930	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.16603

224.4

[M+Na]+

538.14797

231.2

[M-H]-

514.15147

225.8

[M+NH4]+

533.19257

228.0

[M+K]+

554.12191

222.9

[M+H-H2O]+

498.15601

205.6

[M+HCOO]-

560.15695

229.4

[M+CH3COO]-

574.17260

250.5

[M+Na-2H]-

536.13342

221.9

[M]+

515.15820

218.7

[M]-

515.15930

218.7

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

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