CID 135434337

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

Structural Information

Molecular Formula
C19H15N3O5
SMILES
C1=CC=C(C=C1)CC(=O)NC2=CC=CC(=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C19H15N3O5/c23-14(9-11-5-2-1-3-6-11)20-13-8-4-7-12(10-13)17-21-15(19(26)27)16(24)18(25)22-17/h1-8,10,24H,9H2,(H,20,23)(H,26,27)(H,21,22,25)
InChIKey
UJZVWFCQVXCBEF-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[(2-phenylacetyl)amino]phenyl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.10117 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.10845 183.0
[M+Na]+ 388.09039 189.4
[M-H]- 364.09389 186.8
[M+NH4]+ 383.13499 189.4
[M+K]+ 404.06433 183.7
[M+H-H2O]+ 348.09843 172.7
[M+HCOO]- 410.09937 200.1
[M+CH3COO]- 424.11502 211.4
[M+Na-2H]- 386.07584 185.3
[M]+ 365.10062 181.1
[M]- 365.10172 181.1
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.