CID 6454170

Pentaerythrityl dicaprate

Structural Information

Molecular Formula

C₂₅H₄₈O₆

SMILES

CCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCCC

InChI

InChI=1S/C25H48O6/c1-3-5-7-9-11-13-15-17-23(28)30-21-25(19-26,20-27)22-31-24(29)18-16-14-12-10-8-6-4-2/h26-27H,3-22H2,1-2H3

InChIKey

IFHCVUJSBCYBGF-UHFFFAOYSA-N

Compound name

[2-(decanoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] decanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 444.3451 Da
Monoisotopic Mass: 6.9
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]+	445.352376	214.9
[M+Na]+	467.334318	219.0
[M-H]-	443.337824	206.1
[M+NH4]+	462.378923	215.5
[M+K]+	483.308258	216.9
[M+H-H2O]+	427.342360	213.0
[M+HCOO]-	489.343301	222.7
[M+CH3COO]-	503.358951	229.2
[M+Na-2H]-	465.319766	202.1
[M]+	444.34455142	215.2
[M]-	444.34564858	215.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe