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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe