CID 135434587

5,6-dihydroxy-2-(3-{[(2-phenylphenyl)methoxy]carbonylamino}(2-thienyl))pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C23H17N3O6S
SMILES
C1=CC=C(C=C1)C2=CC=CC=C2COC(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C23H17N3O6S/c27-18-17(22(29)30)25-20(26-21(18)28)19-16(10-11-33-19)24-23(31)32-12-14-8-4-5-9-15(14)13-6-2-1-3-7-13/h1-11,27H,12H2,(H,24,31)(H,29,30)(H,25,26,28)
InChIKey
FILICCJTQAVVTJ-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[(2-phenylphenyl)methoxycarbonylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.0838 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.09108 204.7
[M+Na]+ 486.07302 210.9
[M-H]- 462.07652 212.2
[M+NH4]+ 481.11762 209.4
[M+K]+ 502.04696 204.6
[M+H-H2O]+ 446.08106 195.1
[M+HCOO]- 508.08200 218.0
[M+CH3COO]- 522.09765 212.0
[M+Na-2H]- 484.05847 203.1
[M]+ 463.08325 206.6
[M]- 463.08435 206.6
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.