CID 118987344

(s)-demethyl-4-deoxygadusol

Structural Information

Molecular Formula

C₇H₁₀O₅

SMILES

C1C(=C(C(=O)C[C@@]1(CO)O)O)O

InChI

InChI=1S/C7H10O5/c8-3-7(12)1-4(9)6(11)5(10)2-7/h8-9,11-12H,1-3H2/t7-/m0/s1

InChIKey

OWHGXOODGNBQRG-ZETCQYMHSA-N

Compound name

(5S)-2,3,5-trihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 1
Patents: 174.05283 Da
Monoisotopic Mass: -1.7
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]+	175.060106	132.8
[M+Na]+	197.042048	141.0
[M-H]-	173.045554	131.8
[M+NH4]+	192.086653	152.7
[M+K]+	213.015988	138.8
[M+H-H2O]+	157.050090	129.5
[M+HCOO]-	219.051031	150.2
[M+CH3COO]-	233.066681	168.8
[M+Na-2H]-	195.027496	137.5
[M]+	174.05228142	129.9
[M]-	174.05337858	129.9

Literature stripe

literature stripe

Patent stripe

patents stripe