PubChemLite - Schembl3037256 (C33H39N3O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1CC2=CC=CC=C2)CCCN(C3=CC=CC=C3)C(=O)C4CC(=O)N(C4)CC5=CC=CC=C5

InChI

InChI=1S/C33H39N3O2/c37-32-24-30(26-35(32)25-29-13-6-2-7-14-29)33(38)36(31-15-8-3-9-16-31)20-10-19-34-21-17-28(18-22-34)23-27-11-4-1-5-12-27/h1-9,11-16,28,30H,10,17-26H2

InChIKey

XGMASVWQHRTAQV-UHFFFAOYSA-N

Compound name

1-benzyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-5-oxo-N-phenylpyrrolidine-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]+	510.31151	227.7
[M+Na]+	532.29345	225.8
[M-H]-	508.29695	238.6
[M+NH4]+	527.33805	230.8
[M+K]+	548.26739	218.9
[M+H-H2O]+	492.30149	212.8
[M+HCOO]-	554.30243	240.9
[M+CH3COO]-	568.31808	231.6
[M+Na-2H]-	530.27890	221.4
[M]+	509.30368	221.6
[M]-	509.30478	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.31151

227.7

[M+Na]+

532.29345

225.8

[M-H]-

508.29695

238.6

[M+NH4]+

527.33805

230.8

[M+K]+

548.26739

218.9

[M+H-H2O]+

492.30149

212.8

[M+HCOO]-

554.30243

240.9

[M+CH3COO]-

568.31808

231.6

[M+Na-2H]-

530.27890

221.4

[M]+

509.30368

221.6

[M]-

509.30478

221.6

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

Schembl3037256

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe