CID 445316

Refchem:695986

Structural Information

Molecular Formula
C6H10O7
SMILES
C([C@@H]([C@H](C(=O)O)O)O)[C@@H](C(=O)O)O
InChI
InChI=1S/C6H10O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2-4,7-9H,1H2,(H,10,11)(H,12,13)/t2-,3-,4+/m0/s1
InChIKey
WZLURCXZSPTANB-YVZJFKFKSA-N
Compound name
(2R,3S,5S)-2,3,5-trihydroxyhexanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

17
Patents

194.04265 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.04993 138.6
[M+Na]+ 217.03187 142.6
[M-H]- 193.03537 131.8
[M+NH4]+ 212.07647 153.6
[M+K]+ 233.00581 142.9
[M+H-H2O]+ 177.03991 134.0
[M+HCOO]- 239.04085 151.7
[M+CH3COO]- 253.05650 172.6
[M+Na-2H]- 215.01732 136.7
[M]+ 194.04210 135.8
[M]- 194.04320 135.8
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.