CID 5270638

Library 8

Structural Information

Molecular Formula
C36H33N5O3
SMILES
CCOC(=O)NC1=NC(=C2C(=C1)NC(=N2)C3=CC=C(C=C3)OC4=CC=CC=C4)N(CCC5=CC=CC=C5)CC6=CC=CC=C6
InChI
InChI=1S/C36H33N5O3/c1-2-43-36(42)39-32-24-31-33(40-34(37-31)28-18-20-30(21-19-28)44-29-16-10-5-11-17-29)35(38-32)41(25-27-14-8-4-9-15-27)23-22-26-12-6-3-7-13-26/h3-21,24H,2,22-23,25H2,1H3,(H,37,40)(H,38,39,42)
InChIKey
PVCRZXZVBSCCHH-UHFFFAOYSA-N
Compound name
ethyl N-[4-[benzyl(2-phenylethyl)amino]-2-(4-phenoxyphenyl)-1H-imidazo[4,5-c]pyridin-6-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

956
Patents

583.25836 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.26564 237.7
[M+Na]+ 606.24758 240.0
[M-H]- 582.25108 249.2
[M+NH4]+ 601.29218 236.7
[M+K]+ 622.22152 232.3
[M+H-H2O]+ 566.25562 221.9
[M+HCOO]- 628.25656 255.4
[M+CH3COO]- 642.27221 242.0
[M+Na-2H]- 604.23303 239.5
[M]+ 583.25781 239.6
[M]- 583.25891 239.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.