Ezlopitant , dehydro- (C31H36N2O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H36N2O/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/h4-15,20,25,29-32H,1,16-19,21H2,2-3H3

InChIKey

CVTMENNEXOZZEZ-UHFFFAOYSA-N

Compound name

2-benzhydryl-N-[(2-methoxy-5-prop-1-en-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]+	453.290056	208.9
[M+Na]+	475.271998	207.5
[M-H]-	451.275504	211.1
[M+NH4]+	470.316603	218.7
[M+K]+	491.245938	200.8
[M+H-H2O]+	435.280040	196.5
[M+HCOO]-	497.280981	214.9
[M+CH3COO]-	511.296631	212.7
[M+Na-2H]-	473.257446	211.9
[M]+	452.28223142	207.1
[M]-	452.28332858	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.290056

208.9

[M+Na]+

475.271998

207.5

[M-H]-

451.275504

211.1

[M+NH4]+

470.316603

218.7

[M+K]+

491.245938

200.8

[M+H-H2O]+

435.280040

196.5

[M+HCOO]-

497.280981

214.9

[M+CH3COO]-

511.296631

212.7

[M+Na-2H]-

473.257446

211.9

[M]+

452.28223142

207.1

[M]-

452.28332858

207.1

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

Ezlopitant , dehydro-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe