PubChemLite - Library 6 (C30H28ClN5O2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)NC1=NC(=C2C(=C1)NC(=N2)C3=CC=C(C=C3)Cl)N(CCC4=CC=CC=C4)CC5=CC=CC=C5

InChI

InChI=1S/C30H28ClN5O2/c1-2-38-30(37)34-26-19-25-27(35-28(32-25)23-13-15-24(31)16-14-23)29(33-26)36(20-22-11-7-4-8-12-22)18-17-21-9-5-3-6-10-21/h3-16,19H,2,17-18,20H2,1H3,(H,32,35)(H,33,34,37)

InChIKey

BWWUAIVUUWYYDK-UHFFFAOYSA-N

Compound name

ethyl N-[4-[benzyl(2-phenylethyl)amino]-2-(4-chlorophenyl)-1H-imidazo[4,5-c]pyridin-6-yl]carbamate

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]+	526.20048	225.5
[M+Na]+	548.18242	231.1
[M-H]-	524.18592	234.8
[M+NH4]+	543.22702	229.1
[M+K]+	564.15636	222.5
[M+H-H2O]+	508.19046	211.8
[M+HCOO]-	570.19140	240.2
[M+CH3COO]-	584.20705	231.7
[M+Na-2H]-	546.16787	227.3
[M]+	525.19265	230.3
[M]-	525.19375	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.20048

225.5

[M+Na]+

548.18242

231.1

[M-H]-

524.18592

234.8

[M+NH4]+

543.22702

229.1

[M+K]+

564.15636

222.5

[M+H-H2O]+

508.19046

211.8

[M+HCOO]-

570.19140

240.2

[M+CH3COO]-

584.20705

231.7

[M+Na-2H]-

546.16787

227.3

[M]+

525.19265

230.3

[M]-

525.19375

230.3

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

Library 6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe