PubChemLite - Schembl13327452 (C29H25N5O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)NC1=NC(=C2C(=C1)NC(=N2)C3=CC4=C(C=C3)OCO4)NC(C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C29H25N5O4/c1-2-36-29(35)32-24-16-21-26(34-27(30-21)20-13-14-22-23(15-20)38-17-37-22)28(31-24)33-25(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16,25H,2,17H2,1H3,(H,30,34)(H2,31,32,33,35)

InChIKey

VSWXIHWOWOUUQT-UHFFFAOYSA-N

Compound name

ethyl N-[4-(benzhydrylamino)-2-(1,3-benzodioxol-5-yl)-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]+	508.19792	213.7
[M+Na]+	530.17986	218.6
[M-H]-	506.18336	225.2
[M+NH4]+	525.22446	216.4
[M+K]+	546.15380	214.6
[M+H-H2O]+	490.18790	202.5
[M+HCOO]-	552.18884	229.6
[M+CH3COO]-	566.20449	220.7
[M+Na-2H]-	528.16531	215.5
[M]+	507.19009	216.4
[M]-	507.19119	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.19792

213.7

[M+Na]+

530.17986

218.6

[M-H]-

506.18336

225.2

[M+NH4]+

525.22446

216.4

[M+K]+

546.15380

214.6

[M+H-H2O]+

490.18790

202.5

[M+HCOO]-

552.18884

229.6

[M+CH3COO]-

566.20449

220.7

[M+Na-2H]-

528.16531

215.5

[M]+

507.19009

216.4

[M]-

507.19119

216.4

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

Schembl13327452

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe