CID 417583

Lirodenine

Structural Information

Molecular Formula
C26H18N2O2P2
SMILES
C1=CC=C(C=C1)P(=O)(C2=CC=C(C=C2)C#N)P(=O)(C3=CC=CC=C3)C4=CC=C(C=C4)C#N
InChI
InChI=1S/C26H18N2O2P2/c27-19-21-11-15-25(16-12-21)31(29,23-7-3-1-4-8-23)32(30,24-9-5-2-6-10-24)26-17-13-22(20-28)14-18-26/h1-18H
InChIKey
LOQRLFDLUYKOGD-UHFFFAOYSA-N
Compound name
4-[[(4-cyanophenyl)-phenylphosphoryl]-phenylphosphoryl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

452.08435 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.09163 208.3
[M+Na]+ 475.07357 217.2
[M-H]- 451.07707 212.3
[M+NH4]+ 470.11817 212.9
[M+K]+ 491.04751 206.9
[M+H-H2O]+ 435.08161 187.2
[M+HCOO]- 497.08255 223.8
[M+CH3COO]- 511.09820 246.0
[M+Na-2H]- 473.05902 204.9
[M]+ 452.08380 198.8
[M]- 452.08490 198.8
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

patents stripe