PubChemLite - Library 3 (C30H29N5O4)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)OC)C2=NC3=C(N=C(C=C3N2)NC(=O)O)N(CCC4=CC=CC=C4)CC5=CC=CC=C5

InChI

InChI=1S/C30H29N5O4/c1-38-22-13-14-25(39-2)23(17-22)28-31-24-18-26(33-30(36)37)32-29(27(24)34-28)35(19-21-11-7-4-8-12-21)16-15-20-9-5-3-6-10-20/h3-14,17-18H,15-16,19H2,1-2H3,(H,31,34)(H,32,33)(H,36,37)

InChIKey

QZJWUZMNCFEIMD-UHFFFAOYSA-N

Compound name

[4-[benzyl(2-phenylethyl)amino]-2-(2,5-dimethoxyphenyl)-1H-imidazo[4,5-c]pyridin-6-yl]carbamic acid

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]+	524.22928	223.5
[M+Na]+	546.21122	227.9
[M-H]-	522.21472	232.4
[M+NH4]+	541.25582	225.4
[M+K]+	562.18516	221.7
[M+H-H2O]+	506.21926	210.0
[M+HCOO]-	568.22020	241.5
[M+CH3COO]-	582.23585	229.4
[M+Na-2H]-	544.19667	225.3
[M]+	523.22145	227.0
[M]-	523.22255	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.22928

223.5

[M+Na]+

546.21122

227.9

[M-H]-

522.21472

232.4

[M+NH4]+

541.25582

225.4

[M+K]+

562.18516

221.7

[M+H-H2O]+

506.21926

210.0

[M+HCOO]-

568.22020

241.5

[M+CH3COO]-

582.23585

229.4

[M+Na-2H]-

544.19667

225.3

[M]+

523.22145

227.0

[M]-

523.22255

227.0

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

Library 3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe