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]+ 478.10674 207.5
[M+Na]+ 500.08868 212.0
[M-H]- 476.09218 214.5
[M+NH4]+ 495.13328 211.2
[M+K]+ 516.06262 206.2
[M+H-H2O]+ 460.09672 197.8
[M+HCOO]- 522.09766 219.5
[M+CH3COO]- 536.11331 228.1
[M+Na-2H]- 498.07413 205.4
[M]+ 477.09891 208.8
[M]- 477.10001 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.