CID 135434723

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

Structural Information

Molecular Formula
C22H16N4O7S2
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3=CSC=C3C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C22H16N4O7S2/c27-18-17(21(29)30)24-19(25-20(18)28)15-10-34-11-16(15)23-22(31)26-35(32,33)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11,27H,(H,29,30)(H2,23,26,31)(H,24,25,28)
InChIKey
RHZGKPRWQJNGNL-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[4-[(4-phenylphenyl)sulfonylcarbamoylamino]thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.046 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.05328 212.1
[M+Na]+ 535.03522 217.6
[M-H]- 511.03872 218.9
[M+NH4]+ 530.07982 214.5
[M+K]+ 551.00916 210.7
[M+H-H2O]+ 495.04326 203.9
[M+HCOO]- 557.04420 220.5
[M+CH3COO]- 571.05985 233.8
[M+Na-2H]- 533.02067 214.0
[M]+ 512.04545 213.4
[M]- 512.04655 213.4
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.