CID 135434692

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

Structural Information

Molecular Formula
C17H13N3O6S
SMILES
C1=CC=C(C=C1)C(C(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O)O
InChI
InChI=1S/C17H13N3O6S/c21-12(8-4-2-1-3-5-8)15(23)18-10-7-27-6-9(10)14-19-11(17(25)26)13(22)16(24)20-14/h1-7,12,21-22H,(H,18,23)(H,25,26)(H,19,20,24)
InChIKey
QZQMYTRYTCSZFT-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[4-[(2-hydroxy-2-phenylacetyl)amino]thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.05252 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.05980 183.9
[M+Na]+ 410.04174 189.9
[M-H]- 386.04524 187.1
[M+NH4]+ 405.08634 191.2
[M+K]+ 426.01568 184.7
[M+H-H2O]+ 370.04978 176.0
[M+HCOO]- 432.05072 195.5
[M+CH3COO]- 446.06637 210.0
[M+Na-2H]- 408.02719 181.9
[M]+ 387.05197 183.8
[M]- 387.05307 183.8
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.