CID 135433047

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

Structural Information

Molecular Formula
C19H15N3O6
SMILES
C1=CC=C(C=C1)COC(=O)NC2=CC=CC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C19H15N3O6/c23-15-14(18(25)26)21-16(22-17(15)24)12-8-4-5-9-13(12)20-19(27)28-10-11-6-2-1-3-7-11/h1-9,23H,10H2,(H,20,27)(H,25,26)(H,21,22,24)
InChIKey
RFHWJYAUSJJGFP-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[2-(phenylmethoxycarbonylamino)phenyl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.0961 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.10338 185.5
[M+Na]+ 404.08532 191.7
[M-H]- 380.08882 189.4
[M+NH4]+ 399.12992 191.2
[M+K]+ 420.05926 186.9
[M+H-H2O]+ 364.09336 174.9
[M+HCOO]- 426.09430 202.8
[M+CH3COO]- 440.10995 213.1
[M+Na-2H]- 402.07077 187.9
[M]+ 381.09555 184.9
[M]- 381.09665 184.9
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.