Ezlopitant , hydroxy- (C31H38N2O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC(=C(C=C1)OC)CNC2C3CCN(C2C(C4=CC=CC=C4)C5=CC=CC=C5)CC3)O

InChI

InChI=1S/C31H38N2O2/c1-31(2,34)26-14-15-27(35-3)25(20-26)21-32-29-24-16-18-33(19-17-24)30(29)28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,20,24,28-30,32,34H,16-19,21H2,1-3H3

InChIKey

FBOIFJGFNUAMIT-UHFFFAOYSA-N

Compound name

2-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]propan-2-ol

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]+	471.30061	213.8
[M+Na]+	493.28255	212.3
[M-H]-	469.28605	215.0
[M+NH4]+	488.32715	222.5
[M+K]+	509.25649	206.6
[M+H-H2O]+	453.29059	202.3
[M+HCOO]-	515.29153	217.8
[M+CH3COO]-	529.30718	217.1
[M+Na-2H]-	491.26800	219.0
[M]+	470.29278	212.8
[M]-	470.29388	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.30061

213.8

[M+Na]+

493.28255

212.3

[M-H]-

469.28605

215.0

[M+NH4]+

488.32715

222.5

[M+K]+

509.25649

206.6

[M+H-H2O]+

453.29059

202.3

[M+HCOO]-

515.29153

217.8

[M+CH3COO]-

529.30718

217.1

[M+Na-2H]-

491.26800

219.0

[M]+

470.29278

212.8

[M]-

470.29388

212.8

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

Ezlopitant , hydroxy-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe