PubChemLite - Chembl195750 (C32H32ClN3O2)

Structural Information

Molecular Formula

SMILES

C1CN(C(=O)N1CCC(CCOC2=CC=C(C=C2)C3=CC=C(C=C3)Cl)CC4=CC=CC=C4)C5=CC=NC=C5

InChI

InChI=1S/C32H32ClN3O2/c33-29-10-6-27(7-11-29)28-8-12-31(13-9-28)38-23-17-26(24-25-4-2-1-3-5-25)16-20-35-21-22-36(32(35)37)30-14-18-34-19-15-30/h1-15,18-19,26H,16-17,20-24H2

InChIKey

UIXNOFHRGPKLPI-UHFFFAOYSA-N

Compound name

1-[3-benzyl-5-[4-(4-chlorophenyl)phenoxy]pentyl]-3-pyridin-4-ylimidazolidin-2-one

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]+	526.22558	231.0
[M+Na]+	548.20752	234.7
[M-H]-	524.21102	240.6
[M+NH4]+	543.25212	233.3
[M+K]+	564.18146	225.1
[M+H-H2O]+	508.21556	215.6
[M+HCOO]-	570.21650	240.9
[M+CH3COO]-	584.23215	235.9
[M+Na-2H]-	546.19297	226.6
[M]+	525.21775	232.2
[M]-	525.21885	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.22558

231.0

[M+Na]+

548.20752

234.7

[M-H]-

524.21102

240.6

[M+NH4]+

543.25212

233.3

[M+K]+

564.18146

225.1

[M+H-H2O]+

508.21556

215.6

[M+HCOO]-

570.21650

240.9

[M+CH3COO]-

584.23215

235.9

[M+Na-2H]-

546.19297

226.6

[M]+

525.21775

232.2

[M]-

525.21885

232.2

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

Chembl195750

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe