CID 3080627

3-deoxyfructose

Structural Information

Molecular Formula
C6H12O5
SMILES
C([C@@H]([C@@H](CO)O)O)C(=O)CO
InChI
InChI=1S/C6H12O5/c7-2-4(9)1-5(10)6(11)3-8/h5-8,10-11H,1-3H2/t5-,6+/m0/s1
InChIKey
OXFWZSUJNURRMW-NTSWFWBYSA-N
Compound name
(4S,5R)-1,4,5,6-tetrahydroxyhexan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

283
Patents

164.06847 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.075746 135.3
[M+Na]+ 187.057688 140.1
[M-H]- 163.061194 129.9
[M+NH4]+ 182.102293 152.7
[M+K]+ 203.031628 139.5
[M+H-H2O]+ 147.065730 130.9
[M+HCOO]- 209.066671 151.3
[M+CH3COO]- 223.082321 168.9
[M+Na-2H]- 185.043136 136.3
[M]+ 164.06792142 133.4
[M]- 164.06901858 133.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe