CID 135434269

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

Structural Information

Molecular Formula
C20H17N3O5
SMILES
C1=CC=C(C=C1)CCC(=O)NC2=CC=CC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C20H17N3O5/c24-15(11-10-12-6-2-1-3-7-12)21-14-9-5-4-8-13(14)18-22-16(20(27)28)17(25)19(26)23-18/h1-9,25H,10-11H2,(H,21,24)(H,27,28)(H,22,23,26)
InChIKey
CZEDATVCMLJPAN-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[2-(3-phenylpropanoylamino)phenyl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.11682 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.12410 187.3
[M+Na]+ 402.10604 193.3
[M-H]- 378.10954 190.9
[M+NH4]+ 397.15064 193.1
[M+K]+ 418.07998 187.4
[M+H-H2O]+ 362.11408 176.8
[M+HCOO]- 424.11502 204.0
[M+CH3COO]- 438.13067 214.3
[M+Na-2H]- 400.09149 189.1
[M]+ 379.11627 185.7
[M]- 379.11737 185.7
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.