PubChemLite - Pentaerythritol tetralaurate (C53H100O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC

InChI

InChI=1S/C53H100O8/c1-5-9-13-17-21-25-29-33-37-41-49(54)58-45-53(46-59-50(55)42-38-34-30-26-22-18-14-10-6-2,47-60-51(56)43-39-35-31-27-23-19-15-11-7-3)48-61-52(57)44-40-36-32-28-24-20-16-12-8-4/h5-48H2,1-4H3

InChIKey

YUGHSWSVZKPPEG-UHFFFAOYSA-N

Compound name

[3-dodecanoyloxy-2,2-bis(dodecanoyloxymethyl)propyl] dodecanoate

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]+	865.74908	316.4
[M+Na]+	887.73102	315.2
[M+NH4]+	882.77562	320.6
[M+K]+	903.70496	318.3
[M-H]-	863.73452	300.7
[M+Na-2H]-	885.71647	311.3
[M]+	864.74125	313.3
[M]-	864.74235	313.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

865.74908

316.4

[M+Na]+

887.73102

315.2

[M+NH4]+

882.77562

320.6

[M+K]+

903.70496

318.3

[M-H]-

863.73452

300.7

[M+Na-2H]-

885.71647

311.3

[M]+

864.74125

313.3

[M]-

864.74235

313.3

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

Pentaerythritol tetralaurate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe