CID 135434452

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

Structural Information

Molecular Formula
C23H17N3O5S
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C23H17N3O5S/c27-18-17(23(30)31)25-20(26-22(18)29)19-15(11-12-32-19)24-21(28)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,16,27H,(H,24,28)(H,30,31)(H,25,26,29)
InChIKey
JOQGPTGBBFNXSV-UHFFFAOYSA-N
Compound name
2-[3-[(2,2-diphenylacetyl)amino]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

447.0889 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.09618 201.0
[M+Na]+ 470.07812 206.3
[M-H]- 446.08162 208.2
[M+NH4]+ 465.12272 206.1
[M+K]+ 486.05206 199.8
[M+H-H2O]+ 430.08616 191.6
[M+HCOO]- 492.08710 213.2
[M+CH3COO]- 506.10275 208.1
[M+Na-2H]- 468.06357 198.9
[M]+ 447.08835 200.8
[M]- 447.08945 200.8
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.