CID 16066685

Chembl429790

Structural Information

Molecular Formula
C21H19N2O7P
SMILES
C1=CC=C(C=C1)CN2C=C(C(=O)N(C2=O)CC3=CC=CC=C3)/C(=C/C(=O)P(=O)(O)O)/O
InChI
InChI=1S/C21H19N2O7P/c24-18(11-19(25)31(28,29)30)17-14-22(12-15-7-3-1-4-8-15)21(27)23(20(17)26)13-16-9-5-2-6-10-16/h1-11,14,24H,12-13H2,(H2,28,29,30)/b18-11-
InChIKey
UJFANBOJRVHPOL-WQRHYEAKSA-N
Compound name
[(Z)-3-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-3-hydroxyprop-2-enoyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

442.093 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.10028 199.8
[M+Na]+ 465.08222 205.1
[M-H]- 441.08572 202.2
[M+NH4]+ 460.12682 203.4
[M+K]+ 481.05616 200.7
[M+H-H2O]+ 425.09026 187.0
[M+HCOO]- 487.09120 218.8
[M+CH3COO]- 501.10685 222.3
[M+Na-2H]- 463.06767 198.1
[M]+ 442.09245 200.4
[M]- 442.09355 200.4
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.