PubChemLite - Library 12 (C34H31N5O2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)NC1=NC(=C2C(=C1)NC(=N2)C3=CC=CC4=CC=CC=C43)N(CCC5=CC=CC=C5)CC6=CC=CC=C6

InChI

InChI=1S/C34H31N5O2/c1-2-41-34(40)37-30-22-29-31(38-32(35-29)28-19-11-17-26-16-9-10-18-27(26)28)33(36-30)39(23-25-14-7-4-8-15-25)21-20-24-12-5-3-6-13-24/h3-19,22H,2,20-21,23H2,1H3,(H,35,38)(H,36,37,40)

InChIKey

IESNETNPGYDWJB-UHFFFAOYSA-N

Compound name

ethyl N-[4-[benzyl(2-phenylethyl)amino]-2-naphthalen-1-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]+	542.25508	229.3
[M+Na]+	564.23702	233.2
[M-H]-	540.24052	239.0
[M+NH4]+	559.28162	231.6
[M+K]+	580.21096	224.7
[M+H-H2O]+	524.24506	214.6
[M+HCOO]-	586.24600	246.4
[M+CH3COO]-	600.26165	234.5
[M+Na-2H]-	562.22247	232.5
[M]+	541.24725	231.0
[M]-	541.24835	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.25508

229.3

[M+Na]+

564.23702

233.2

[M-H]-

540.24052

239.0

[M+NH4]+

559.28162

231.6

[M+K]+

580.21096

224.7

[M+H-H2O]+

524.24506

214.6

[M+HCOO]-

586.24600

246.4

[M+CH3COO]-

600.26165

234.5

[M+Na-2H]-

562.22247

232.5

[M]+

541.24725

231.0

[M]-

541.24835

231.0

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

Library 12

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe