PubChemLite - Chembl363866 (C31H30ClN3O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H30ClN3O2/c32-28-10-6-25(7-11-28)26-8-12-30(13-9-26)37-23-17-27(24-4-2-1-3-5-24)16-20-34-21-22-35(31(34)36)29-14-18-33-19-15-29/h1-15,18-19,27H,16-17,20-23H2

InChIKey

SLZHEWSLEFZMNB-UHFFFAOYSA-N

Compound name

1-[5-[4-(4-chlorophenyl)phenoxy]-3-phenylpentyl]-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]+	512.20995	226.9
[M+Na]+	534.19189	231.0
[M-H]-	510.19539	236.7
[M+NH4]+	529.23649	229.8
[M+K]+	550.16583	221.7
[M+H-H2O]+	494.19993	211.7
[M+HCOO]-	556.20087	237.2
[M+CH3COO]-	570.21652	232.2
[M+Na-2H]-	532.17734	223.1
[M]+	511.20212	227.8
[M]-	511.20322	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.20995

226.9

[M+Na]+

534.19189

231.0

[M-H]-

510.19539

236.7

[M+NH4]+

529.23649

229.8

[M+K]+

550.16583

221.7

[M+H-H2O]+

494.19993

211.7

[M+HCOO]-

556.20087

237.2

[M+CH3COO]-

570.21652

232.2

[M+Na-2H]-

532.17734

223.1

[M]+

511.20212

227.8

[M]-

511.20322

227.8

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

Chembl363866

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe