CID 135434678

2-[4-({[(6-chloro-2-phenoxyphenyl)methyl]amino}carbonylamino)(3-thienyl)]-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C23H17ClN4O6S
SMILES
C1=CC=C(C=C1)OC2=C(C(=CC=C2)Cl)CNC(=O)NC3=CSC=C3C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C23H17ClN4O6S/c24-15-7-4-8-17(34-12-5-2-1-3-6-12)13(15)9-25-23(33)26-16-11-35-10-14(16)20-27-18(22(31)32)19(29)21(30)28-20/h1-8,10-11,29H,9H2,(H,31,32)(H2,25,26,33)(H,27,28,30)
InChIKey
ZIANFBLSLQIEAZ-UHFFFAOYSA-N
Compound name
2-[4-[(2-chloro-6-phenoxyphenyl)methylcarbamoylamino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.0557 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.06298 211.6
[M+Na]+ 535.04492 218.2
[M-H]- 511.04842 219.5
[M+NH4]+ 530.08952 215.3
[M+K]+ 551.01886 211.3
[M+H-H2O]+ 495.05296 202.7
[M+HCOO]- 557.05390 221.6
[M+CH3COO]- 571.06955 235.9
[M+Na-2H]- 533.03037 210.5
[M]+ 512.05515 215.9
[M]- 512.05625 215.9
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.