CID 73242171

2-oxo-5,8,12-trihydroxy-dodecanoic acid

Structural Information

Molecular Formula

C₁₂H₂₂O₆

SMILES

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

InChI

InChI=1S/C12H22O6/c13-8-2-1-3-9(14)4-5-10(15)6-7-11(16)12(17)18/h9-10,13-15H,1-8H2,(H,17,18)

InChIKey

OPPXDBWFRYVXHW-UHFFFAOYSA-N

Compound name

5,8,12-trihydroxy-2-oxododecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 262.14163 Da
Monoisotopic Mass: -0.2
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]+	263.148906	163.3
[M+Na]+	285.130848	165.5
[M-H]-	261.134354	156.8
[M+NH4]+	280.175453	176.5
[M+K]+	301.104788	164.1
[M+H-H2O]+	245.138890	157.7
[M+HCOO]-	307.139831	176.8
[M+CH3COO]-	321.155481	189.2
[M+Na-2H]-	283.116296	160.1
[M]+	262.14108142	163.8
[M]-	262.14217858	163.8

Literature stripe

literature stripe

Patent stripe

patents stripe