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]+ 161.044446 127.6
[M+Na]+ 183.026388 135.9
[M-H]- 159.029894 127.8
[M+NH4]+ 178.070993 146.8
[M+K]+ 199.000328 134.2
[M+H-H2O]+ 143.034430 123.6
[M+HCOO]- 205.035371 145.6
[M+CH3COO]- 219.051021 169.4
[M+Na-2H]- 181.011836 130.4
[M]+ 160.03662142 124.0
[M]- 160.03771858 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.