CID 135434514

2-[3-(2,2-diphenylethoxycarbonylamino)-2-thienyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C24H19N3O6S
SMILES
C1=CC=C(C=C1)C(COC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C24H19N3O6S/c28-19-18(23(30)31)26-21(27-22(19)29)20-17(11-12-34-20)25-24(32)33-13-16(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,16,28H,13H2,(H,25,32)(H,30,31)(H,26,27,29)
InChIKey
NWFGWCUWIXXIPY-UHFFFAOYSA-N
Compound name
2-[3-(2,2-diphenylethoxycarbonylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.09946 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.106736 207.5
[M+Na]+ 500.088678 212.0
[M-H]- 476.092184 214.5
[M+NH4]+ 495.133283 211.2
[M+K]+ 516.062618 206.2
[M+H-H2O]+ 460.096720 197.8
[M+HCOO]- 522.097661 219.5
[M+CH3COO]- 536.113311 228.1
[M+Na-2H]- 498.074126 205.4
[M]+ 477.09891142 208.8
[M]- 477.10000858 208.8
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.