PubChemLite - Chembl191798 (C30H34ClN3O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)(CCN2CCN(C2=O)C3=CC=NC=C3)CCOC4=CC=C(C=C4)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C30H34ClN3O2/c31-26-8-4-24(5-9-26)25-6-10-28(11-7-25)36-23-17-30(14-2-1-3-15-30)16-20-33-21-22-34(29(33)35)27-12-18-32-19-13-27/h4-13,18-19H,1-3,14-17,20-23H2

InChIKey

JCAMUFVSHGJUAK-UHFFFAOYSA-N

Compound name

1-[2-[1-[2-[4-(4-chlorophenyl)phenoxy]ethyl]cyclohexyl]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]+	504.24123	226.3
[M+Na]+	526.22317	229.4
[M-H]-	502.22667	235.4
[M+NH4]+	521.26777	231.5
[M+K]+	542.19711	220.6
[M+H-H2O]+	486.23121	210.7
[M+HCOO]-	548.23215	234.0
[M+CH3COO]-	562.24780	231.1
[M+Na-2H]-	524.20862	221.8
[M]+	503.23340	223.5
[M]-	503.23450	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.24123

226.3

[M+Na]+

526.22317

229.4

[M-H]-

502.22667

235.4

[M+NH4]+

521.26777

231.5

[M+K]+

542.19711

220.6

[M+H-H2O]+

486.23121

210.7

[M+HCOO]-

548.23215

234.0

[M+CH3COO]-

562.24780

231.1

[M+Na-2H]-

524.20862

221.8

[M]+

503.23340

223.5

[M]-

503.23450

223.5

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

Chembl191798

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe