CID 13268990

5-(2-amino-4,6-dihydroxy-5-pyrimidinyl)-2-(2-thienyl)pentanoic acid

Structural Information

Molecular Formula
C13H15N3O4S
SMILES
C1=CSC(=C1)C(CCCC2=C(N=C(NC2=O)N)O)C(=O)O
InChI
InChI=1S/C13H15N3O4S/c14-13-15-10(17)8(11(18)16-13)4-1-3-7(12(19)20)9-5-2-6-21-9/h2,5-7H,1,3-4H2,(H,19,20)(H4,14,15,16,17,18)
InChIKey
QWXDGHFNFKILPT-UHFFFAOYSA-N
Compound name
5-(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-2-thiophen-2-ylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.07834 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.08562 169.1
[M+Na]+ 332.06756 177.3
[M+NH4]+ 327.11216 173.3
[M+K]+ 348.04150 174.5
[M-H]- 308.07106 168.5
[M+Na-2H]- 330.05301 171.6
[M]+ 309.07779 170.0
[M]- 309.07889 170.0
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.