PubChemLite - Schembl4768557 (C34H41N3O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1CC2=CC=CC=C2)CCCN(C3=CC=CC=C3)C(=O)C4CCN(CC4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C34H41N3O2/c38-33(30-13-6-2-7-14-30)36-25-19-31(20-26-36)34(39)37(32-15-8-3-9-16-32)22-10-21-35-23-17-29(18-24-35)27-28-11-4-1-5-12-28/h1-9,11-16,29,31H,10,17-27H2

InChIKey

YHLRTQCWTPAIJL-UHFFFAOYSA-N

Compound name

1-benzoyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-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]+	524.32718	230.6
[M+Na]+	546.30912	226.1
[M-H]-	522.31262	239.8
[M+NH4]+	541.35372	230.5
[M+K]+	562.28306	219.6
[M+H-H2O]+	506.31716	214.4
[M+HCOO]-	568.31810	240.0
[M+CH3COO]-	582.33375	232.6
[M+Na-2H]-	544.29457	225.6
[M]+	523.31935	221.2
[M]-	523.32045	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.32718

230.6

[M+Na]+

546.30912

226.1

[M-H]-

522.31262

239.8

[M+NH4]+

541.35372

230.5

[M+K]+

562.28306

219.6

[M+H-H2O]+

506.31716

214.4

[M+HCOO]-

568.31810

240.0

[M+CH3COO]-

582.33375

232.6

[M+Na-2H]-

544.29457

225.6

[M]+

523.31935

221.2

[M]-

523.32045

221.2

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

Schembl4768557

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe