PubChemLite - Chembl370520 (C28H32ClN3O2)

Structural Information

Molecular Formula

SMILES

CC(C)C(CCN1CCN(C1=O)C2=CC=NC=C2)CCOC3=CC=C(C=C3)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C28H32ClN3O2/c1-21(2)22(13-17-31-18-19-32(28(31)33)26-11-15-30-16-12-26)14-20-34-27-9-5-24(6-10-27)23-3-7-25(29)8-4-23/h3-12,15-16,21-22H,13-14,17-20H2,1-2H3

InChIKey

LSPLBDLWYHLUIS-UHFFFAOYSA-N

Compound name

1-[3-[2-[4-(4-chlorophenyl)phenoxy]ethyl]-4-methylpentyl]-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]+	478.22558	218.8
[M+Na]+	500.20752	223.0
[M-H]-	476.21102	226.1
[M+NH4]+	495.25212	223.9
[M+K]+	516.18146	215.1
[M+H-H2O]+	460.21556	205.5
[M+HCOO]-	522.21650	228.4
[M+CH3COO]-	536.23215	224.8
[M+Na-2H]-	498.19297	213.6
[M]+	477.21775	221.2
[M]-	477.21885	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.22558

218.8

[M+Na]+

500.20752

223.0

[M-H]-

476.21102

226.1

[M+NH4]+

495.25212

223.9

[M+K]+

516.18146

215.1

[M+H-H2O]+

460.21556

205.5

[M+HCOO]-

522.21650

228.4

[M+CH3COO]-

536.23215

224.8

[M+Na-2H]-

498.19297

213.6

[M]+

477.21775

221.2

[M]-

477.21885

221.2

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

Chembl370520

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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