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]+ 191.05502 135.5
[M+Na]+ 213.03696 144.0
[M-H]- 189.04046 133.3
[M+NH4]+ 208.08156 154.1
[M+K]+ 229.01090 141.7
[M+H-H2O]+ 173.04500 132.5
[M+HCOO]- 235.04594 151.5
[M+CH3COO]- 249.06159 170.3
[M+Na-2H]- 211.02241 139.2
[M]+ 190.04719 132.6
[M]- 190.04829 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.