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 127.6
[M+Na]+ 183.02639 135.9
[M-H]- 159.02989 127.8
[M+NH4]+ 178.07099 146.8
[M+K]+ 199.00033 134.2
[M+H-H2O]+ 143.03443 123.6
[M+HCOO]- 205.03537 145.6
[M+CH3COO]- 219.05102 169.4
[M+Na-2H]- 181.01184 130.4
[M]+ 160.03662 124.0
[M]- 160.03772 124.0
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.