CID 11661418

Chembl370620

Structural Information

Molecular Formula
C22H18N2O6
SMILES
C1=CC=C(C=C1)CN2C=C(C(=O)N(C2=O)CC3=CC=CC=C3)/C(=C/C(=O)C(=O)O)/O
InChI
InChI=1S/C22H18N2O6/c25-18(11-19(26)21(28)29)17-14-23(12-15-7-3-1-4-8-15)22(30)24(20(17)27)13-16-9-5-2-6-10-16/h1-11,14,25H,12-13H2,(H,28,29)/b18-11-
InChIKey
ZRGQCEQPAHCYJU-WQRHYEAKSA-N
Compound name
(Z)-4-(1,3-dibenzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

406.1165 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.12378 192.3
[M+Na]+ 429.10572 198.7
[M-H]- 405.10922 197.1
[M+NH4]+ 424.15032 197.7
[M+K]+ 445.07966 193.4
[M+H-H2O]+ 389.11376 181.5
[M+HCOO]- 451.11470 208.3
[M+CH3COO]- 465.13035 218.8
[M+Na-2H]- 427.09117 191.9
[M]+ 406.11595 193.3
[M]- 406.11705 193.3
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

patents stripe