PubChemLite - Library 14 (C30H29N5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H29N5O2/c1-2-37-30(36)33-26-20-25-27(34-28(31-25)24-16-10-5-11-17-24)29(32-26)35(21-23-14-8-4-9-15-23)19-18-22-12-6-3-7-13-22/h3-17,20H,2,18-19,21H2,1H3,(H,31,34)(H,32,33,36)

InChIKey

QWJVJSVDHXQZSE-UHFFFAOYSA-N

Compound name

ethyl N-[4-[benzyl(2-phenylethyl)amino]-2-phenyl-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]+	492.23940	217.6
[M+Na]+	514.22134	221.6
[M-H]-	490.22484	226.8
[M+NH4]+	509.26594	221.3
[M+K]+	530.19528	213.9
[M+H-H2O]+	474.22938	203.7
[M+HCOO]-	536.23032	236.9
[M+CH3COO]-	550.24597	223.9
[M+Na-2H]-	512.20679	220.7
[M]+	491.23157	219.3
[M]-	491.23267	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.23940

217.6

[M+Na]+

514.22134

221.6

[M-H]-

490.22484

226.8

[M+NH4]+

509.26594

221.3

[M+K]+

530.19528

213.9

[M+H-H2O]+

474.22938

203.7

[M+HCOO]-

536.23032

236.9

[M+CH3COO]-

550.24597

223.9

[M+Na-2H]-

512.20679

220.7

[M]+

491.23157

219.3

[M]-

491.23267

219.3

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

Library 14

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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