CID 16728039

Chembl3706872

Structural Information

Molecular Formula
C29H20N4O
SMILES
C1=CC=C2C(=C1)C3=C(C=CC(=C3)N(CC4=CC(=CC=C4)C#N)CC5=CC(=CC=C5)C#N)NC2=O
InChI
InChI=1S/C29H20N4O/c30-16-20-5-3-7-22(13-20)18-33(19-23-8-4-6-21(14-23)17-31)24-11-12-28-27(15-24)25-9-1-2-10-26(25)29(34)32-28/h1-15H,18-19H2,(H,32,34)
InChIKey
XAURYNOEHTYOMG-UHFFFAOYSA-N
Compound name
3-[[(3-cyanophenyl)methyl-(6-oxo-5H-phenanthridin-2-yl)amino]methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.1637 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.17098 218.8
[M+Na]+ 463.15292 229.8
[M-H]- 439.15642 222.0
[M+NH4]+ 458.19752 223.4
[M+K]+ 479.12686 215.8
[M+H-H2O]+ 423.16096 199.4
[M+HCOO]- 485.16190 227.4
[M+CH3COO]- 499.17755 221.3
[M+Na-2H]- 461.13837 218.0
[M]+ 440.16315 210.0
[M]- 440.16425 210.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.