PubChemLite - Schembl13327458 (C29H27N5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H27N5O3/c1-3-37-29(35)32-24-18-23-26(34-27(30-23)21-14-16-22(36-2)17-15-21)28(31-24)33-25(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-18,25H,3H2,1-2H3,(H,30,34)(H2,31,32,33,35)

InChIKey

SNJGVSHTEAIFCJ-UHFFFAOYSA-N

Compound name

ethyl N-[4-(benzhydrylamino)-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]+	494.21868	216.1
[M+Na]+	516.20062	220.6
[M-H]-	492.20412	224.8
[M+NH4]+	511.24522	219.2
[M+K]+	532.17456	213.5
[M+H-H2O]+	476.20866	202.9
[M+HCOO]-	538.20960	234.5
[M+CH3COO]-	552.22525	222.4
[M+Na-2H]-	514.18607	218.9
[M]+	493.21085	217.6
[M]-	493.21195	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.21868

216.1

[M+Na]+

516.20062

220.6

[M-H]-

492.20412

224.8

[M+NH4]+

511.24522

219.2

[M+K]+

532.17456

213.5

[M+H-H2O]+

476.20866

202.9

[M+HCOO]-

538.20960

234.5

[M+CH3COO]-

552.22525

222.4

[M+Na-2H]-

514.18607

218.9

[M]+

493.21085

217.6

[M]-

493.21195

217.6

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

Schembl13327458

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe