CID 92036167

Glyceryl 1-(3-oxododecanoate)

Structural Information

Molecular Formula

C₁₅H₂₈O₅

SMILES

CCCCCCCCCC(=O)CC(=O)OCC(CO)O

InChI

InChI=1S/C15H28O5/c1-2-3-4-5-6-7-8-9-13(17)10-15(19)20-12-14(18)11-16/h14,16,18H,2-12H2,1H3

InChIKey

IVXAGSICFYDERK-UHFFFAOYSA-N

Compound name

2,3-dihydroxypropyl 3-oxododecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 288.19366 Da
Monoisotopic Mass: 2.7
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]+	289.200936	173.7
[M+Na]+	311.182878	176.1
[M-H]-	287.186384	169.6
[M+NH4]+	306.227483	187.7
[M+K]+	327.156818	174.4
[M+H-H2O]+	271.190920	167.5
[M+HCOO]-	333.191861	190.1
[M+CH3COO]-	347.207511	199.0
[M+Na-2H]-	309.168326	171.3
[M]+	288.19311142	178.4
[M]-	288.19420858	178.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe