CID 135434265

2-[2-[[5-(benzoyloxymethyl)-2-thienyl]sulfonylamino]phenyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C23H17N3O8S2
SMILES
C1=CC=C(C=C1)C(=O)OCC2=CC=C(S2)S(=O)(=O)NC3=CC=CC=C3C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C23H17N3O8S2/c27-19-18(22(29)30)24-20(25-21(19)28)15-8-4-5-9-16(15)26-36(32,33)17-11-10-14(35-17)12-34-23(31)13-6-2-1-3-7-13/h1-11,26-27H,12H2,(H,29,30)(H,24,25,28)
InChIKey
VOTNBXTYYWLVSC-UHFFFAOYSA-N
Compound name
2-[2-[[5-(benzoyloxymethyl)thiophen-2-yl]sulfonylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.0457 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.05298 216.0
[M+Na]+ 550.03492 221.4
[M-H]- 526.03842 222.7
[M+NH4]+ 545.07952 217.9
[M+K]+ 566.00886 215.2
[M+H-H2O]+ 510.04296 207.8
[M+HCOO]- 572.04390 223.4
[M+CH3COO]- 586.05955 234.0
[M+Na-2H]- 548.02037 216.7
[M]+ 527.04515 219.6
[M]- 527.04625 219.6
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.