CID 135434737

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

Structural Information

Molecular Formula
C25H21N5O8S2
SMILES
CC1=CC=CC=C1CC(=O)NC2=CC(=CC=C2)S(=O)(=O)NC(=O)NC3=CSC=C3C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C25H21N5O8S2/c1-13-5-2-3-6-14(13)9-19(31)26-15-7-4-8-16(10-15)40(37,38)30-25(36)27-18-12-39-11-17(18)22-28-20(24(34)35)21(32)23(33)29-22/h2-8,10-12,32H,9H2,1H3,(H,26,31)(H,34,35)(H2,27,30,36)(H,28,29,33)
InChIKey
DXJXRRAFGLIXFZ-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[4-[[3-[[2-(2-methylphenyl)acetyl]amino]phenyl]sulfonylcarbamoylamino]thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

583.0831 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.09038 227.0
[M+Na]+ 606.07232 229.8
[M-H]- 582.07582 233.3
[M+NH4]+ 601.11692 226.0
[M+K]+ 622.04626 224.0
[M+H-H2O]+ 566.08036 218.3
[M+HCOO]- 628.08130 234.4
[M+CH3COO]- 642.09695 251.3
[M+Na-2H]- 604.05777 228.5
[M]+ 583.08255 228.9
[M]- 583.08365 228.9
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.