CID 440285

D-2,3-diketo-4-deoxy-epi-inositol

Structural Information

Molecular Formula
C6H8O5
SMILES
C1[C@@H]([C@H]([C@@H](C(=O)C1=O)O)O)O
InChI
InChI=1S/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4,6-7,9,11H,1H2/t2-,4+,6-/m0/s1
InChIKey
SHFQRUVRUBHHRE-DJSBZWDSSA-N
Compound name
(3S,4R,5S)-3,4,5-trihydroxycyclohexane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

12
Patents

160.03717 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.04445 129.4
[M+Na]+ 183.02639 138.7
[M+NH4]+ 178.07099 135.3
[M+K]+ 199.00033 136.1
[M-H]- 159.02989 127.8
[M+Na-2H]- 181.01184 130.9
[M]+ 160.03662 129.7
[M]- 160.03772 129.7
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.