PubChemLite - Loperamide oxide (C29H33ClN2O3)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)C(CC[N+]1(CCC(CC1)(C2=CC=C(C=C2)Cl)O)[O-])(C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C29H33ClN2O3/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32(35)20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3

InChIKey

KXVSBTJVTUVNPM-UHFFFAOYSA-N

Compound name

4-[4-(4-chlorophenyl)-4-hydroxy-1-oxidopiperidin-1-ium-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide

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]+	493.22524	219.2
[M+Na]+	515.20718	234.2
[M+NH4]+	510.25178	229.3
[M+K]+	531.18112	223.4
[M-H]-	491.21068	227.7
[M+Na-2H]-	513.19263	232.0
[M]+	492.21741	224.5
[M]-	492.21851	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.22524

219.2

[M+Na]+

515.20718

234.2

[M+NH4]+

510.25178

229.3

[M+K]+

531.18112

223.4

[M-H]-

491.21068

227.7

[M+Na-2H]-

513.19263

232.0

[M]+

492.21741

224.5

[M]-

492.21851

224.5

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

Loperamide oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe