PubChemLite - 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]+	781.72798	295.9
[M+Na]+	803.70992	295.8
[M-H]-	779.71342	278.0
[M+NH4]+	798.75452	295.9
[M+K]+	819.68386	303.6
[M+H-H2O]+	763.71796	291.3
[M+HCOO]-	825.71890	294.3
[M+CH3COO]-	839.73455	295.0
[M+Na-2H]-	801.69537	273.0
[M]+	780.72015	296.0
[M]-	780.72125	296.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

781.72798

295.9

[M+Na]+

803.70992

295.8

[M-H]-

779.71342

278.0

[M+NH4]+

798.75452

295.9

[M+K]+

819.68386

303.6

[M+H-H2O]+

763.71796

291.3

[M+HCOO]-

825.71890

294.3

[M+CH3COO]-

839.73455

295.0

[M+Na-2H]-

801.69537

273.0

[M]+

780.72015

296.0

[M]-

780.72125

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