CID 195955

Gadusol

Structural Information

Molecular Formula
C8H12O6
SMILES
COC1=C(C(C(CC1=O)(CO)O)O)O
InChI
InChI=1S/C8H12O6/c1-14-6-4(10)2-8(13,3-9)7(12)5(6)11/h7,9,11-13H,2-3H2,1H3
InChIKey
KENOUOLPKKQXMX-UHFFFAOYSA-N
Compound name
3,4,5-trihydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

11
References

21
Patents

204.06339 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.070666 138.7
[M+Na]+ 227.052608 147.2
[M-H]- 203.056114 137.8
[M+NH4]+ 222.097213 157.6
[M+K]+ 243.026548 145.6
[M+H-H2O]+ 187.060650 135.3
[M+HCOO]- 249.061591 156.0
[M+CH3COO]- 263.077241 175.5
[M+Na-2H]- 225.038056 142.5
[M]+ 204.06284142 138.1
[M]- 204.06393858 138.1
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.