PubChemLite - Schembl4771192 (C31H43N3O2)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(CC2)CC3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C31H43N3O2/c1-25(2)30(35)33-22-16-28(17-23-33)31(36)34(29-12-7-4-8-13-29)19-9-18-32-20-14-27(15-21-32)24-26-10-5-3-6-11-26/h3-8,10-13,25,27-28H,9,14-24H2,1-2H3

InChIKey

WCVYYLLFOKCLLT-UHFFFAOYSA-N

Compound name

N-[3-(4-benzylpiperidin-1-yl)propyl]-1-(2-methylpropanoyl)-N-phenylpiperidine-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]+	490.34282	224.3
[M+Na]+	512.32476	220.0
[M-H]-	488.32826	231.2
[M+NH4]+	507.36936	226.6
[M+K]+	528.29870	215.1
[M+H-H2O]+	472.33280	210.1
[M+HCOO]-	534.33374	233.0
[M+CH3COO]-	548.34939	245.7
[M+Na-2H]-	510.31021	217.6
[M]+	489.33499	216.6
[M]-	489.33609	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.34282

224.3

[M+Na]+

512.32476

220.0

[M-H]-

488.32826

231.2

[M+NH4]+

507.36936

226.6

[M+K]+

528.29870

215.1

[M+H-H2O]+

472.33280

210.1

[M+HCOO]-

534.33374

233.0

[M+CH3COO]-

548.34939

245.7

[M+Na-2H]-

510.31021

217.6

[M]+

489.33499

216.6

[M]-

489.33609

216.6

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

Schembl4771192

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe