PubChemLite - Schembl7458584 (C34H41N3O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1CC2=CC=CC=C2)CCCN(C3=CC=CC=C3)C(=O)C4CC(=O)N(C4)CCC5=CC=CC=C5

InChI

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

InChIKey

FQXFXPQRZSCWLD-UHFFFAOYSA-N

Compound name

N-[3-(4-benzylpiperidin-1-yl)propyl]-5-oxo-N-phenyl-1-(2-phenylethyl)pyrrolidine-3-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	231.7
[M+Na]+	546.30912	229.4
[M-H]-	522.31262	242.4
[M+NH4]+	541.35372	234.2
[M+K]+	562.28306	222.3
[M+H-H2O]+	506.31716	216.6
[M+HCOO]-	568.31810	244.6
[M+CH3COO]-	582.33375	235.2
[M+Na-2H]-	544.29457	224.9
[M]+	523.31935	225.9
[M]-	523.32045	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.32718

231.7

[M+Na]+

546.30912

229.4

[M-H]-

522.31262

242.4

[M+NH4]+

541.35372

234.2

[M+K]+

562.28306

222.3

[M+H-H2O]+

506.31716

216.6

[M+HCOO]-

568.31810

244.6

[M+CH3COO]-

582.33375

235.2

[M+Na-2H]-

544.29457

224.9

[M]+

523.31935

225.9

[M]-

523.32045

225.9

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

Schembl7458584

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe