CID 135434538

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

Structural Information

Molecular Formula
C23H17N3O7S
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)COC(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C23H17N3O7S/c27-18-17(22(29)30)25-20(26-21(18)28)19-16(10-11-34-19)24-23(31)32-12-13-6-8-15(9-7-13)33-14-4-2-1-3-5-14/h1-11,27H,12H2,(H,24,31)(H,29,30)(H,25,26,28)
InChIKey
MLUVZHQNGXGBPQ-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[(4-phenoxyphenyl)methoxycarbonylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.07874 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.08602 206.6
[M+Na]+ 502.06796 212.3
[M-H]- 478.07146 214.1
[M+NH4]+ 497.11256 210.5
[M+K]+ 518.04190 207.0
[M+H-H2O]+ 462.07600 196.8
[M+HCOO]- 524.07694 220.1
[M+CH3COO]- 538.09259 228.0
[M+Na-2H]- 500.05341 205.5
[M]+ 479.07819 209.8
[M]- 479.07929 209.8
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.