CID 25201795

5-epi-valiolone

Structural Information

Molecular Formula
C7H12O6
SMILES
C1C(=O)[C@@H]([C@H]([C@@H]([C@@]1(CO)O)O)O)O
InChI
InChI=1S/C7H12O6/c8-2-7(13)1-3(9)4(10)5(11)6(7)12/h4-6,8,10-13H,1-2H2/t4-,5+,6-,7+/m0/s1
InChIKey
JCZFNXYQGNLHDQ-BNHYGAARSA-N
Compound name
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

23
Patents

192.06339 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.07067 137.3
[M+Na]+ 215.05261 144.8
[M-H]- 191.05611 134.7
[M+NH4]+ 210.09721 155.8
[M+K]+ 231.02655 142.7
[M+H-H2O]+ 175.06065 134.4
[M+HCOO]- 237.06159 151.8
[M+CH3COO]- 251.07724 170.8
[M+Na-2H]- 213.03806 140.1
[M]+ 192.06284 133.0
[M]- 192.06394 133.0
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

No patent data available for this compound.