CID 135434221

5,6-dihydroxy-2-[2-(o-tolylmethylcarbamoylamino)phenyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C20H18N4O5
SMILES
CC1=CC=CC=C1CNC(=O)NC2=CC=CC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C20H18N4O5/c1-11-6-2-3-7-12(11)10-21-20(29)22-14-9-5-4-8-13(14)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
DSGDFCIHIXDLDY-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[2-[(2-methylphenyl)methylcarbamoylamino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.12772 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.13500 191.5
[M+Na]+ 417.11694 197.5
[M-H]- 393.12044 195.6
[M+NH4]+ 412.16154 196.8
[M+K]+ 433.09088 192.0
[M+H-H2O]+ 377.12498 180.9
[M+HCOO]- 439.12592 209.3
[M+CH3COO]- 453.14157 220.7
[M+Na-2H]- 415.10239 193.2
[M]+ 394.12717 189.7
[M]- 394.12827 189.7
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.