PubChemLite - 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]+	453.29006	208.9
[M+Na]+	475.27200	207.5
[M-H]-	451.27550	211.1
[M+NH4]+	470.31660	218.7
[M+K]+	491.24594	200.8
[M+H-H2O]+	435.28004	196.5
[M+HCOO]-	497.28098	214.9
[M+CH3COO]-	511.29663	212.7
[M+Na-2H]-	473.25745	211.9
[M]+	452.28223	207.1
[M]-	452.28333	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.29006

208.9

[M+Na]+

475.27200

207.5

[M-H]-

451.27550

211.1

[M+NH4]+

470.31660

218.7

[M+K]+

491.24594

200.8

[M+H-H2O]+

435.28004

196.5

[M+HCOO]-

497.28098

214.9

[M+CH3COO]-

511.29663

212.7

[M+Na-2H]-

473.25745

211.9

[M]+

452.28223

207.1

[M]-

452.28333

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

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