PubChemLite - Library 7 (C30H28N6O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)NC1=NC(=C2C(=C1)NC(=N2)C3=CC=C(C=C3)[N+](=O)[O-])N(CCC4=CC=CC=C4)CC5=CC=CC=C5

InChI

InChI=1S/C30H28N6O4/c1-2-40-30(37)33-26-19-25-27(34-28(31-25)23-13-15-24(16-14-23)36(38)39)29(32-26)35(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,31,34)(H,32,33,37)

InChIKey

RKWPMPQERYDCTB-UHFFFAOYSA-N

Compound name

ethyl N-[4-[benzyl(2-phenylethyl)amino]-2-(4-nitrophenyl)-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]+	537.22448	223.2
[M+Na]+	559.20642	224.4
[M-H]-	535.20992	232.7
[M+NH4]+	554.25102	223.7
[M+K]+	575.18036	214.1
[M+H-H2O]+	519.21446	213.1
[M+HCOO]-	581.21540	242.9
[M+CH3COO]-	595.23105	245.8
[M+Na-2H]-	557.19187	228.8
[M]+	536.21665	223.2
[M]-	536.21775	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.22448

223.2

[M+Na]+

559.20642

224.4

[M-H]-

535.20992

232.7

[M+NH4]+

554.25102

223.7

[M+K]+

575.18036

214.1

[M+H-H2O]+

519.21446

213.1

[M+HCOO]-

581.21540

242.9

[M+CH3COO]-

595.23105

245.8

[M+Na-2H]-

557.19187

228.8

[M]+

536.21665

223.2

[M]-

536.21775

223.2

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

Library 7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe