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]+ 257.113206 155.6
[M+Na]+ 279.095148 163.0
[M-H]- 255.098654 151.5
[M+NH4]+ 274.139753 167.2
[M+K]+ 295.069088 158.8
[M+H-H2O]+ 239.103190 148.8
[M+HCOO]- 301.104131 170.3
[M+CH3COO]- 315.119781 186.7
[M+Na-2H]- 277.080596 156.2
[M]+ 256.10538142 154.7
[M]- 256.10647858 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.