Pentaerythritol dibehenate (C49H96O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C49H96O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(52)54-45-49(43-50,44-51)46-55-48(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h50-51H,3-46H2,1-2H3

InChIKey

WIWNPEDDOAMGGM-UHFFFAOYSA-N

Compound name

[2-(docosanoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] docosanoate

Related CIDs

2D Structure

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]+	781.727976	295.9
[M+Na]+	803.709918	295.8
[M-H]-	779.713424	278.0
[M+NH4]+	798.754523	295.9
[M+K]+	819.683858	303.6
[M+H-H2O]+	763.717960	291.3
[M+HCOO]-	825.718901	294.3
[M+CH3COO]-	839.734551	295.0
[M+Na-2H]-	801.695366	273.0
[M]+	780.72015142	296.0
[M]-	780.72124858	296.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

781.727976

295.9

[M+Na]+

803.709918

295.8

[M-H]-

779.713424

278.0

[M+NH4]+

798.754523

295.9

[M+K]+

819.683858

303.6

[M+H-H2O]+

763.717960

291.3

[M+HCOO]-

825.718901

294.3

[M+CH3COO]-

839.734551

295.0

[M+Na-2H]-

801.695366

273.0

[M]+

780.72015142

296.0

[M]-

780.72124858

296.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Pentaerythritol dibehenate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe