PubChemLite - Nolpitantium (C37H45Cl2N2O2)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=CC=CC(=C1)CC(=O)N2CCC[C@](C2)(CC[N+]34CCC(CC3)(CC4)C5=CC=CC=C5)C6=CC(=C(C=C6)Cl)Cl

InChI

InChI=1S/C37H45Cl2N2O2/c1-28(2)43-32-11-6-8-29(24-32)25-35(42)40-19-7-14-37(27-40,31-12-13-33(38)34(39)26-31)18-23-41-20-15-36(16-21-41,17-22-41)30-9-4-3-5-10-30/h3-6,8-13,24,26,28H,7,14-23,25,27H2,1-2H3/q+1/t36?,37-,41?/m1/s1

InChIKey

RPDFDSQFBCJTDY-GAQXSTBRSA-N

Compound name

1-[(3S)-3-(3,4-dichlorophenyl)-3-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone

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]+	620.29308	244.3
[M+Na]+	642.27502	243.2
[M-H]-	618.27852	245.8
[M+NH4]+	637.31962	252.3
[M+K]+	658.24896	230.3
[M+H-H2O]+	602.28306	228.8
[M+HCOO]-	664.28400	234.0
[M+CH3COO]-	678.29965	244.0
[M+Na-2H]-	640.26047	245.5
[M]+	619.28525	243.2
[M]-	619.28635	243.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

620.29308

244.3

[M+Na]+

642.27502

243.2

[M-H]-

618.27852

245.8

[M+NH4]+

637.31962

252.3

[M+K]+

658.24896

230.3

[M+H-H2O]+

602.28306

228.8

[M+HCOO]-

664.28400

234.0

[M+CH3COO]-

678.29965

244.0

[M+Na-2H]-

640.26047

245.5

[M]+

619.28525

243.2

[M]-

619.28635

243.2

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

Nolpitantium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe