CID 5270643

Library 13

Structural Information

Molecular Formula
C32H33N5O2
SMILES
CCOC(=O)NC1=NC(=C2C(=C1)NC(=N2)CCC3=CC=CC=C3)N(CCC4=CC=CC=C4)CC5=CC=CC=C5
InChI
InChI=1S/C32H33N5O2/c1-2-39-32(38)36-29-22-27-30(34-28(33-27)19-18-24-12-6-3-7-13-24)31(35-29)37(23-26-16-10-5-11-17-26)21-20-25-14-8-4-9-15-25/h3-17,22H,2,18-21,23H2,1H3,(H,33,34)(H,35,36,38)
InChIKey
XXQCMVYBAALAJK-UHFFFAOYSA-N
Compound name
ethyl N-[4-[benzyl(2-phenylethyl)amino]-2-(2-phenylethyl)-1H-imidazo[4,5-c]pyridin-6-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1013
Patents

519.2634 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.27068 225.8
[M+Na]+ 542.25262 228.7
[M-H]- 518.25612 234.6
[M+NH4]+ 537.29722 228.2
[M+K]+ 558.22656 220.7
[M+H-H2O]+ 502.26066 211.4
[M+HCOO]- 564.26160 244.3
[M+CH3COO]- 578.27725 231.1
[M+Na-2H]- 540.23807 227.9
[M]+ 519.26285 227.9
[M]- 519.26395 227.9
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.