CID 135434705

2-[4-(3,3-diphenylpropanoylamino)(3-thienyl)]-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C24H19N3O5S
SMILES
C1=CC=C(C=C1)C(CC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C24H19N3O5S/c28-19(11-16(14-7-3-1-4-8-14)15-9-5-2-6-10-15)25-18-13-33-12-17(18)22-26-20(24(31)32)21(29)23(30)27-22/h1-10,12-13,16,29H,11H2,(H,25,28)(H,31,32)(H,26,27,30)
InChIKey
GSUYTAVKDJUWOO-UHFFFAOYSA-N
Compound name
2-[4-(3,3-diphenylpropanoylamino)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

461.10455 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.11183 205.0
[M+Na]+ 484.09377 209.8
[M-H]- 460.09727 212.0
[M+NH4]+ 479.13837 209.5
[M+K]+ 500.06771 203.2
[M+H-H2O]+ 444.10181 195.4
[M+HCOO]- 506.10275 216.8
[M+CH3COO]- 520.11840 211.6
[M+Na-2H]- 482.07922 202.5
[M]+ 461.10400 205.0
[M]- 461.10510 205.0
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.