PubChemLite - Library 10 (C31H31N5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H31N5O3/c1-3-39-31(37)34-27-20-26-28(35-29(32-26)24-14-16-25(38-2)17-15-24)30(33-27)36(21-23-12-8-5-9-13-23)19-18-22-10-6-4-7-11-22/h4-17,20H,3,18-19,21H2,1-2H3,(H,32,35)(H,33,34,37)

InChIKey

UKDDGQIUZRWRIK-UHFFFAOYSA-N

Compound name

ethyl N-[4-[benzyl(2-phenylethyl)amino]-2-(4-methoxyphenyl)-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]+	522.24998	225.6
[M+Na]+	544.23192	229.5
[M-H]-	520.23542	235.1
[M+NH4]+	539.27652	228.1
[M+K]+	560.20586	222.7
[M+H-H2O]+	504.23996	211.4
[M+HCOO]-	566.24090	244.6
[M+CH3COO]-	580.25655	231.5
[M+Na-2H]-	542.21737	227.6
[M]+	521.24215	229.2
[M]-	521.24325	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.24998

225.6

[M+Na]+

544.23192

229.5

[M-H]-

520.23542

235.1

[M+NH4]+

539.27652

228.1

[M+K]+

560.20586

222.7

[M+H-H2O]+

504.23996

211.4

[M+HCOO]-

566.24090

244.6

[M+CH3COO]-

580.25655

231.5

[M+Na-2H]-

542.21737

227.6

[M]+

521.24215

229.2

[M]-

521.24325

229.2

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

Library 10

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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