PubChemLite - Chembl370489 (C31H31ClN4O2)

Structural Information

Molecular Formula

SMILES

C1CN(C(=O)N1CCN(CCOC2=CC=C(C=C2)C3=CC=C(C=C3)Cl)CC4=CC=CC=C4)C5=CC=NC=C5

InChI

InChI=1S/C31H31ClN4O2/c32-28-10-6-26(7-11-28)27-8-12-30(13-9-27)38-23-22-34(24-25-4-2-1-3-5-25)18-19-35-20-21-36(31(35)37)29-14-16-33-17-15-29/h1-17H,18-24H2

InChIKey

JMZQVZXDDGZTNB-UHFFFAOYSA-N

Compound name

1-[2-[benzyl-[2-[4-(4-chlorophenyl)phenoxy]ethyl]amino]ethyl]-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]+	527.22084	229.5
[M+Na]+	549.20278	233.0
[M-H]-	525.20628	240.5
[M+NH4]+	544.24738	232.0
[M+K]+	565.17672	224.5
[M+H-H2O]+	509.21082	213.7
[M+HCOO]-	571.21176	242.2
[M+CH3COO]-	585.22741	234.9
[M+Na-2H]-	547.18823	226.9
[M]+	526.21301	231.5
[M]-	526.21411	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.22084

229.5

[M+Na]+

549.20278

233.0

[M-H]-

525.20628

240.5

[M+NH4]+

544.24738

232.0

[M+K]+

565.17672

224.5

[M+H-H2O]+

509.21082

213.7

[M+HCOO]-

571.21176

242.2

[M+CH3COO]-

585.22741

234.9

[M+Na-2H]-

547.18823

226.9

[M]+

526.21301

231.5

[M]-

526.21411

231.5

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

Chembl370489

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe