CID 9882524

Diglyceryl caprylate

Structural Information

Molecular Formula

C₁₄H₂₈O₆

SMILES

CCCCCCCC(=O)OCC(COCC(CO)O)O

InChI

InChI=1S/C14H28O6/c1-2-3-4-5-6-7-14(18)20-11-13(17)10-19-9-12(16)8-15/h12-13,15-17H,2-11H2,1H3

InChIKey

ZQEOGELFLULIGO-UHFFFAOYSA-N

Compound name

[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] octanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 149
Patents: 292.1886 Da
Monoisotopic Mass: 1.2
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]+	293.195876	173.3
[M+Na]+	315.177818	175.2
[M-H]-	291.181324	167.8
[M+NH4]+	310.222423	186.3
[M+K]+	331.151758	174.2
[M+H-H2O]+	275.185860	167.0
[M+HCOO]-	337.186801	188.5
[M+CH3COO]-	351.202451	196.6
[M+Na-2H]-	313.163266	170.9
[M]+	292.18805142	177.8
[M]-	292.18914858	177.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe