CID 135434282

2-[3-[(3-acetylphenyl)carbamoylamino]phenyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C20H16N4O6
SMILES
CC(=O)C1=CC(=CC=C1)NC(=O)NC2=CC=CC(=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C20H16N4O6/c1-10(25)11-4-2-6-13(8-11)21-20(30)22-14-7-3-5-12(9-14)17-23-15(19(28)29)16(26)18(27)24-17/h2-9,26H,1H3,(H,28,29)(H2,21,22,30)(H,23,24,27)
InChIKey
UPIDEQNYNJURGA-UHFFFAOYSA-N
Compound name
2-[3-[(3-acetylphenyl)carbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.107 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.11428 192.5
[M+Na]+ 431.09622 198.1
[M-H]- 407.09972 196.7
[M+NH4]+ 426.14082 196.8
[M+K]+ 447.07016 193.6
[M+H-H2O]+ 391.10426 181.9
[M+HCOO]- 453.10520 209.6
[M+CH3COO]- 467.12085 223.5
[M+Na-2H]- 429.08167 193.3
[M]+ 408.10645 190.8
[M]- 408.10755 190.8
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

No patent data available for this compound.