PubChemLite - Ethyl n-[4-[benzyl(phenethyl)amino]-2-[4-(trifluoromethyl)phenyl]-1h-imidazo[4,5-c]pyridin-6-yl]carbamate (C31H28F3N5O2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)NC1=NC(=C2C(=C1)NC(=N2)C3=CC=C(C=C3)C(F)(F)F)N(CCC4=CC=CC=C4)CC5=CC=CC=C5

InChI

InChI=1S/C31H28F3N5O2/c1-2-41-30(40)37-26-19-25-27(38-28(35-25)23-13-15-24(16-14-23)31(32,33)34)29(36-26)39(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,35,38)(H,36,37,40)

InChIKey

MKZGVLPHKXXSSG-UHFFFAOYSA-N

Compound name

ethyl N-[4-[benzyl(2-phenylethyl)amino]-2-[4-(trifluoromethyl)phenyl]-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]+	560.22678	232.9
[M+Na]+	582.20872	237.8
[M-H]-	558.21222	238.7
[M+NH4]+	577.25332	234.1
[M+K]+	598.18266	229.3
[M+H-H2O]+	542.21676	216.7
[M+HCOO]-	604.21770	246.9
[M+CH3COO]-	618.23335	237.4
[M+Na-2H]-	580.19417	234.0
[M]+	559.21895	232.1
[M]-	559.22005	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.22678

232.9

[M+Na]+

582.20872

237.8

[M-H]-

558.21222

238.7

[M+NH4]+

577.25332

234.1

[M+K]+

598.18266

229.3

[M+H-H2O]+

542.21676

216.7

[M+HCOO]-

604.21770

246.9

[M+CH3COO]-

618.23335

237.4

[M+Na-2H]-

580.19417

234.0

[M]+

559.21895

232.1

[M]-

559.22005

232.1

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

Ethyl n-[4-[benzyl(phenethyl)amino]-2-[4-(trifluoromethyl)phenyl]-1h-imidazo[4,5-c]pyridin-6-yl]carbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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