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

26
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

patents stripe