CID 13005132

2-ethyl-5-(2,4,6-trihydroxy-5-pyrimidinyl)pentanoic acid

Structural Information

Molecular Formula
C11H16N2O5
SMILES
CCC(CCCC1=C(NC(=O)NC1=O)O)C(=O)O
InChI
InChI=1S/C11H16N2O5/c1-2-6(10(16)17)4-3-5-7-8(14)12-11(18)13-9(7)15/h6H,2-5H2,1H3,(H,16,17)(H3,12,13,14,15,18)
InChIKey
SKQJJNVLRHAHTK-UHFFFAOYSA-N
Compound name
2-ethyl-5-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.10593 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.11321 155.6
[M+Na]+ 279.09515 163.0
[M-H]- 255.09865 151.5
[M+NH4]+ 274.13975 167.2
[M+K]+ 295.06909 158.8
[M+H-H2O]+ 239.10319 148.8
[M+HCOO]- 301.10413 170.3
[M+CH3COO]- 315.11978 186.7
[M+Na-2H]- 277.08060 156.2
[M]+ 256.10538 154.7
[M]- 256.10648 154.7
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.