PubChemLite - Schembl4775460 (C30H40ClN3O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)N(CCCN2CCC(CC2)CC3=CC=CC=C3)C(=O)C4CCN(CC4)C(=O)C)Cl

InChI

InChI=1S/C30H40ClN3O2/c1-23-9-10-28(22-29(23)31)34(30(36)27-13-19-33(20-14-27)24(2)35)16-6-15-32-17-11-26(12-18-32)21-25-7-4-3-5-8-25/h3-5,7-10,22,26-27H,6,11-21H2,1-2H3

InChIKey

HVDHWUWQTJJODZ-UHFFFAOYSA-N

Compound name

1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide

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]+	510.28818	228.5
[M+Na]+	532.27012	227.6
[M-H]-	508.27362	236.1
[M+NH4]+	527.31472	231.7
[M+K]+	548.24406	221.0
[M+H-H2O]+	492.27816	214.8
[M+HCOO]-	554.27910	234.0
[M+CH3COO]-	568.29475	247.8
[M+Na-2H]-	530.25557	221.3
[M]+	509.28035	224.5
[M]-	509.28145	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.28818

228.5

[M+Na]+

532.27012

227.6

[M-H]-

508.27362

236.1

[M+NH4]+

527.31472

231.7

[M+K]+

548.24406

221.0

[M+H-H2O]+

492.27816

214.8

[M+HCOO]-

554.27910

234.0

[M+CH3COO]-

568.29475

247.8

[M+Na-2H]-

530.25557

221.3

[M]+

509.28035

224.5

[M]-

509.28145

224.5

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

Schembl4775460

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe