CID 5270641

Library 11

Structural Information

Molecular Formula
C31H31N5O2
SMILES
CCOC(=O)NC1=NC(=C2C(=C1)NC(=N2)C3=CC=CC(=C3)C)N(CCC4=CC=CC=C4)CC5=CC=CC=C5
InChI
InChI=1S/C31H31N5O2/c1-3-38-31(37)34-27-20-26-28(35-29(32-26)25-16-10-11-22(2)19-25)30(33-27)36(21-24-14-8-5-9-15-24)18-17-23-12-6-4-7-13-23/h4-16,19-20H,3,17-18,21H2,1-2H3,(H,32,35)(H,33,34,37)
InChIKey
CNOILWYCLUVYET-UHFFFAOYSA-N
Compound name
ethyl N-[4-[benzyl(2-phenylethyl)amino]-2-(3-methylphenyl)-1H-imidazo[4,5-c]pyridin-6-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

505.24777 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.25505 223.6
[M+Na]+ 528.23699 227.9
[M-H]- 504.24049 233.0
[M+NH4]+ 523.28159 227.0
[M+K]+ 544.21093 220.2
[M+H-H2O]+ 488.24503 209.6
[M+HCOO]- 550.24597 242.5
[M+CH3COO]- 564.26162 229.7
[M+Na-2H]- 526.22244 225.3
[M]+ 505.24722 226.0
[M]- 505.24832 226.0
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.