CID 135434686

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

Structural Information

Molecular Formula
C24H20N4O5S
SMILES
C1=CC=C(C=C1)C(CNC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C24H20N4O5S/c29-20-19(23(31)32)27-21(28-22(20)30)17-12-34-13-18(17)26-24(33)25-11-16(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,12-13,16,29H,11H2,(H,31,32)(H2,25,26,33)(H,27,28,30)
InChIKey
KAKWJAPZWAFLMT-UHFFFAOYSA-N
Compound name
2-[4-(2,2-diphenylethylcarbamoylamino)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

476.11545 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.12273 206.8
[M+Na]+ 499.10467 210.7
[M-H]- 475.10817 213.7
[M+NH4]+ 494.14927 210.4
[M+K]+ 515.07861 204.2
[M+H-H2O]+ 459.11271 197.0
[M+HCOO]- 521.11365 219.7
[M+CH3COO]- 535.12930 212.9
[M+Na-2H]- 497.09012 205.6
[M]+ 476.11490 206.2
[M]- 476.11600 206.2
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.