CID 18408222

3,12-dihydroxylaurate

Structural Information

Molecular Formula

C₁₂H₂₄O₄

SMILES

C(CCCCC(CC(=O)O)O)CCCCO

InChI

InChI=1S/C12H24O4/c13-9-7-5-3-1-2-4-6-8-11(14)10-12(15)16/h11,13-14H,1-10H2,(H,15,16)

InChIKey

JGEFOCOPBYAGDE-UHFFFAOYSA-N

Compound name

3,12-dihydroxydodecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 104
Patents: 232.16747 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]+	233.174746	159.3
[M+Na]+	255.156688	162.4
[M-H]-	231.160194	154.1
[M+NH4]+	250.201293	174.9
[M+K]+	271.130628	160.1
[M+H-H2O]+	215.164730	153.8
[M+HCOO]-	277.165671	175.6
[M+CH3COO]-	291.181321	186.2
[M+Na-2H]-	253.142136	159.0
[M]+	232.16692142	160.8
[M]-	232.16801858	160.8

Literature stripe

literature stripe

Patent stripe

patents stripe