CID 135434292

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

Structural Information

Molecular Formula
C19H16N4O6
SMILES
COC1=CC=CC(=C1)NC(=O)NC2=CC=CC(=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C19H16N4O6/c1-29-13-7-3-6-12(9-13)21-19(28)20-11-5-2-4-10(8-11)16-22-14(18(26)27)15(24)17(25)23-16/h2-9,24H,1H3,(H,26,27)(H2,20,21,28)(H,22,23,25)
InChIKey
KEKRTRHYMBANKE-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.107 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.11428 189.2
[M+Na]+ 419.09622 195.4
[M-H]- 395.09972 193.5
[M+NH4]+ 414.14082 194.3
[M+K]+ 435.07016 190.9
[M+H-H2O]+ 379.10426 178.6
[M+HCOO]- 441.10520 207.5
[M+CH3COO]- 455.12085 220.2
[M+Na-2H]- 417.08167 191.7
[M]+ 396.10645 188.5
[M]- 396.10755 188.5
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.