CID 99513

5-dehydro-d-fructose

Structural Information

Molecular Formula
C6H10O6
SMILES
C(C(=O)[C@H]([C@@H](C(=O)CO)O)O)O
InChI
InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h5-8,11-12H,1-2H2/t5-,6-/m1/s1
InChIKey
AWQIYVPBMVSGCL-PHDIDXHHSA-N
Compound name
(3S,4S)-1,3,4,6-tetrahydroxyhexane-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

280
Patents

178.04774 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.05502 135.9
[M+Na]+ 201.03696 140.8
[M-H]- 177.04046 130.6
[M+NH4]+ 196.08156 152.5
[M+K]+ 217.01090 140.7
[M+H-H2O]+ 161.04500 131.4
[M+HCOO]- 223.04594 151.4
[M+CH3COO]- 237.06159 171.4
[M+Na-2H]- 199.02241 135.8
[M]+ 178.04719 134.2
[M]- 178.04829 134.2
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