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 135.7
[M+Na]+ 201.03696 140.3
[M-H]- 177.04046 130.4
[M+NH4]+ 196.08156 152.2
[M+K]+ 217.01090 140.8
[M+H-H2O]+ 161.04500 131.4
[M+HCOO]- 223.04594 150.2
[M+CH3COO]- 237.06159 172.5
[M+Na-2H]- 199.02241 134.4
[M]+ 178.04719 133.3
[M]- 178.04829 133.3
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.