CID 135434329

5,6-dihydroxy-2-[3-({[(2-methoxyphenyl)methyl]amino}carbonylamino)phenyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C20H18N4O6
SMILES
COC1=CC=CC=C1CNC(=O)NC2=CC=CC(=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C20H18N4O6/c1-30-14-8-3-2-5-12(14)10-21-20(29)22-13-7-4-6-11(9-13)17-23-15(19(27)28)16(25)18(26)24-17/h2-9,25H,10H2,1H3,(H,27,28)(H2,21,22,29)(H,23,24,26)
InChIKey
XLDDUVNSIDHMBM-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[3-[(2-methoxyphenyl)methylcarbamoylamino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.12262 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.12990 193.4
[M+Na]+ 433.11184 199.1
[M-H]- 409.11534 197.5
[M+NH4]+ 428.15644 197.9
[M+K]+ 449.08578 194.5
[M+H-H2O]+ 393.11988 182.5
[M+HCOO]- 455.12082 211.4
[M+CH3COO]- 469.13647 223.1
[M+Na-2H]- 431.09729 195.4
[M]+ 410.12207 193.0
[M]- 410.12317 193.0
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.