PubChemLite - Library 8 (C36H33N5O3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)NC1=NC(=C2C(=C1)NC(=N2)C3=CC=C(C=C3)OC4=CC=CC=C4)N(CCC5=CC=CC=C5)CC6=CC=CC=C6

InChI

InChI=1S/C36H33N5O3/c1-2-43-36(42)39-32-24-31-33(40-34(37-31)28-18-20-30(21-19-28)44-29-16-10-5-11-17-29)35(38-32)41(25-27-14-8-4-9-15-27)23-22-26-12-6-3-7-13-26/h3-21,24H,2,22-23,25H2,1H3,(H,37,40)(H,38,39,42)

InChIKey

PVCRZXZVBSCCHH-UHFFFAOYSA-N

Compound name

ethyl N-[4-[benzyl(2-phenylethyl)amino]-2-(4-phenoxyphenyl)-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]+	584.26564	237.7
[M+Na]+	606.24758	240.0
[M-H]-	582.25108	249.2
[M+NH4]+	601.29218	236.7
[M+K]+	622.22152	232.3
[M+H-H2O]+	566.25562	221.9
[M+HCOO]-	628.25656	255.4
[M+CH3COO]-	642.27221	242.0
[M+Na-2H]-	604.23303	239.5
[M]+	583.25781	239.6
[M]-	583.25891	239.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.26564

237.7

[M+Na]+

606.24758

240.0

[M-H]-

582.25108

249.2

[M+NH4]+

601.29218

236.7

[M+K]+

622.22152

232.3

[M+H-H2O]+

566.25562

221.9

[M+HCOO]-

628.25656

255.4

[M+CH3COO]-

642.27221

242.0

[M+Na-2H]-

604.23303

239.5

[M]+

583.25781

239.6

[M]-

583.25891

239.6

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

Library 8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe