PubChemLite - Ezlopitant (C31H38N2O)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC(=C(C=C1)OC)CN[C@@H]2[C@@H](N3CCC2CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C31H38N2O/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,22,25,29-32H,16-19,21H2,1-3H3/t30-,31-/m0/s1

InChIKey

XPNMCDYOYIKVGB-CONSDPRKSA-N

Compound name

(2S,3S)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

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]+	455.30568	209.9
[M+Na]+	477.28762	208.2
[M-H]-	453.29112	212.1
[M+NH4]+	472.33222	219.7
[M+K]+	493.26156	202.1
[M+H-H2O]+	437.29566	197.5
[M+HCOO]-	499.29660	215.8
[M+CH3COO]-	513.31225	213.6
[M+Na-2H]-	475.27307	212.9
[M]+	454.29785	208.8
[M]-	454.29895	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.30568

209.9

[M+Na]+

477.28762

208.2

[M-H]-

453.29112

212.1

[M+NH4]+

472.33222

219.7

[M+K]+

493.26156

202.1

[M+H-H2O]+

437.29566

197.5

[M+HCOO]-

499.29660

215.8

[M+CH3COO]-

513.31225

213.6

[M+Na-2H]-

475.27307

212.9

[M]+

454.29785

208.8

[M]-

454.29895

208.8

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

Ezlopitant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe