CID 553

4-hydroxy-2-oxo-heptanedioic acid

Structural Information

Molecular Formula
C7H10O6
SMILES
C(CC(=O)O)C(CC(=O)C(=O)O)O
InChI
InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h4,8H,1-3H2,(H,10,11)(H,12,13)
InChIKey
HNOAJOYERZTSNK-UHFFFAOYSA-N
Compound name
4-hydroxy-2-oxoheptanedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

240
Patents

190.04774 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.05502 138.1
[M+Na]+ 213.03696 143.3
[M-H]- 189.04046 134.0
[M+NH4]+ 208.08156 154.9
[M+K]+ 229.01090 143.2
[M+H-H2O]+ 173.04500 133.4
[M+HCOO]- 235.04594 155.0
[M+CH3COO]- 249.06159 175.8
[M+Na-2H]- 211.02241 138.2
[M]+ 190.04719 138.0
[M]- 190.04829 138.0
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.