CID 135434537

5,6-dihydroxy-2-(3-{[5-(2-phenylethynyl)(2-furyl)]carbonylamino}(2-thienyl))pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C22H13N3O6S
SMILES
C1=CC=C(C=C1)C#CC2=CC=C(O2)C(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C22H13N3O6S/c26-17-16(22(29)30)24-19(25-21(17)28)18-14(10-11-32-18)23-20(27)15-9-8-13(31-15)7-6-12-4-2-1-3-5-12/h1-5,8-11,26H,(H,23,27)(H,29,30)(H,24,25,28)
InChIKey
BBKWJPKPOPKTAA-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-[[5-(2-phenylethynyl)furan-2-carbonyl]amino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.05252 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.05980 214.7
[M+Na]+ 470.04174 225.2
[M-H]- 446.04524 219.9
[M+NH4]+ 465.08634 219.5
[M+K]+ 486.01568 218.0
[M+H-H2O]+ 430.04978 200.0
[M+HCOO]- 492.05072 223.8
[M+CH3COO]- 506.06637 220.7
[M+Na-2H]- 468.02719 209.1
[M]+ 447.05197 211.9
[M]- 447.05307 211.9
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.