CID 176472531

2-hydroxy-2-(1-hydroxyhex-3-enyl)butanedioic acid

Structural Information

Molecular Formula

C₁₀H₁₆O₆

SMILES

CCC=CCC(C(CC(=O)O)(C(=O)O)O)O

InChI

InChI=1S/C10H16O6/c1-2-3-4-5-7(11)10(16,9(14)15)6-8(12)13/h3-4,7,11,16H,2,5-6H2,1H3,(H,12,13)(H,14,15)

InChIKey

JFHNHZPAOCTQJU-UHFFFAOYSA-N

Compound name

2-hydroxy-2-(1-hydroxyhex-3-enyl)butanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 232.09468 Da
Monoisotopic Mass: -0.4
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]+	233.101956	151.7
[M+Na]+	255.083898	155.9
[M-H]-	231.087404	146.0
[M+NH4]+	250.128503	166.4
[M+K]+	271.057838	154.2
[M+H-H2O]+	215.091940	147.4
[M+HCOO]-	277.092881	165.6
[M+CH3COO]-	291.108531	181.1
[M+Na-2H]-	253.069346	152.0
[M]+	232.09413142	150.9
[M]-	232.09522858	150.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.