CID 85966243

Glyceryl 1-(3-oxooctanoate)

Structural Information

Molecular Formula

C₁₁H₂₀O₅

SMILES

CCCCCC(=O)CC(=O)OCC(CO)O

InChI

InChI=1S/C11H20O5/c1-2-3-4-5-9(13)6-11(15)16-8-10(14)7-12/h10,12,14H,2-8H2,1H3

InChIKey

AQPODRTVXLAKPE-UHFFFAOYSA-N

Compound name

2,3-dihydroxypropyl 3-oxooctanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 232.13107 Da
Monoisotopic Mass: 0.6
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]+	233.138346	155.4
[M+Na]+	255.120288	159.5
[M-H]-	231.123794	152.1
[M+NH4]+	250.164893	171.7
[M+K]+	271.094228	158.8
[M+H-H2O]+	215.128330	150.0
[M+HCOO]-	277.129271	173.2
[M+CH3COO]-	291.144921	187.2
[M+Na-2H]-	253.105736	155.1
[M]+	232.13052142	158.6
[M]-	232.13161858	158.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe