CID 6904

87-79-6

Structural Information

Molecular Formula
C6H12O6
SMILES
C([C@@H]([C@H]([C@@H](C(=O)CO)O)O)O)O
InChI
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1
InChIKey
BJHIKXHVCXFQLS-OTWZMJIISA-N
Compound name
(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

19349
References

246906
Patents

180.06339 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.070666 138.2
[M+Na]+ 203.052608 142.3
[M-H]- 179.056114 131.4
[M+NH4]+ 198.097213 154.0
[M+K]+ 219.026548 142.0
[M+H-H2O]+ 163.060650 133.7
[M+HCOO]- 225.061591 151.9
[M+CH3COO]- 239.077241 170.0
[M+Na-2H]- 201.038056 137.4
[M]+ 180.06284142 135.3
[M]- 180.06393858 135.3
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.