PubChemLite - Schembl7466859 (C32H38N4O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H38N4O2/c37-31-23-29(25-35(31)24-28-12-16-33-17-13-28)32(38)36(30-10-5-2-6-11-30)19-7-18-34-20-14-27(15-21-34)22-26-8-3-1-4-9-26/h1-6,8-13,16-17,27,29H,7,14-15,18-25H2

InChIKey

OLIBZRXOOXSOOA-UHFFFAOYSA-N

Compound name

N-[3-(4-benzylpiperidin-1-yl)propyl]-5-oxo-N-phenyl-1-(pyridin-4-ylmethyl)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]+	511.30675	226.5
[M+Na]+	533.28869	225.0
[M-H]-	509.29219	236.3
[M+NH4]+	528.33329	228.2
[M+K]+	549.26263	218.0
[M+H-H2O]+	493.29673	210.8
[M+HCOO]-	555.29767	238.7
[M+CH3COO]-	569.31332	230.1
[M+Na-2H]-	531.27414	221.0
[M]+	510.29892	220.6
[M]-	510.30002	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.30675

226.5

[M+Na]+

533.28869

225.0

[M-H]-

509.29219

236.3

[M+NH4]+

528.33329

228.2

[M+K]+

549.26263

218.0

[M+H-H2O]+

493.29673

210.8

[M+HCOO]-

555.29767

238.7

[M+CH3COO]-

569.31332

230.1

[M+Na-2H]-

531.27414

221.0

[M]+

510.29892

220.6

[M]-

510.30002

220.6

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

Schembl7466859

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe