CID 11618009

Pentaerythrityl dicaprylate

Structural Information

Molecular Formula

C₂₁H₄₀O₆

SMILES

CCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCC

InChI

InChI=1S/C21H40O6/c1-3-5-7-9-11-13-19(24)26-17-21(15-22,16-23)18-27-20(25)14-12-10-8-6-4-2/h22-23H,3-18H2,1-2H3

InChIKey

GZJYBYBQDJAIJV-UHFFFAOYSA-N

Compound name

[2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] octanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 46
Patents: 388.2825 Da
Monoisotopic Mass: 4.7
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]+	389.289776	202.0
[M+Na]+	411.271718	202.4
[M-H]-	387.275224	193.0
[M+NH4]+	406.316323	201.0
[M+K]+	427.245658	200.0
[M+H-H2O]+	371.279760	195.2
[M+HCOO]-	433.280701	209.6
[M+CH3COO]-	447.296351	217.6
[M+Na-2H]-	409.257166	199.1
[M]+	388.28195142	200.9
[M]-	388.28304858	200.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe