CID 122706105

Demethylgadusol

Structural Information

Molecular Formula
C7H10O6
SMILES
C1C(=O)C(=C([C@@H]([C@@]1(CO)O)O)O)O
InChI
InChI=1S/C7H10O6/c8-2-7(13)1-3(9)4(10)5(11)6(7)12/h6,8,10-13H,1-2H2/t6-,7+/m0/s1
InChIKey
LPGZCSYNTZEOIL-NKWVEPMBSA-N
Compound name
(4R,5R)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

190.04774 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.055016 135.5
[M+Na]+ 213.036958 144.0
[M-H]- 189.040464 133.3
[M+NH4]+ 208.081563 154.1
[M+K]+ 229.010898 141.7
[M+H-H2O]+ 173.045000 132.5
[M+HCOO]- 235.045941 151.5
[M+CH3COO]- 249.061591 170.3
[M+Na-2H]- 211.022406 139.2
[M]+ 190.04719142 132.6
[M]- 190.04828858 132.6
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.