CID 171392407

Chebi:231436

Structural Information

Molecular Formula
C6H10O6
SMILES
C[C@H]([C@@H]([C@@H](C(=O)C(=O)O)O)O)O
InChI
InChI=1S/C6H10O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-4,7-9H,1H3,(H,11,12)/t2-,3+,4+/m1/s1
InChIKey
JEPQLUDQLBAFLB-UZBSEBFBSA-N
Compound name
(3S,4S,5R)-3,4,5-trihydroxy-2-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

178.04774 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.05502 136.5
[M+Na]+ 201.03696 141.3
[M+NH4]+ 196.08156 139.7
[M+K]+ 217.01090 142.8
[M-H]- 177.04046 130.1
[M+Na-2H]- 199.02241 134.3
[M]+ 178.04719 134.5
[M]- 178.04829 134.5
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.