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	312.5
[M+Na]+	887.73102	315.1
[M-H]-	863.73452	300.1
[M+NH4]+	882.77562	322.7
[M+K]+	903.70496	324.3
[M+H-H2O]+	847.73906	311.6
[M+HCOO]-	909.74000	309.7
[M+CH3COO]-	923.75565	311.1
[M+Na-2H]-	885.71647	291.1
[M]+	864.74125	316.9
[M]-	864.74235	316.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

865.74908

312.5

[M+Na]+

887.73102

315.1

[M-H]-

863.73452

300.1

[M+NH4]+

882.77562

322.7

[M+K]+

903.70496

324.3

[M+H-H2O]+

847.73906

311.6

[M+HCOO]-

909.74000

309.7

[M+CH3COO]-

923.75565

311.1

[M+Na-2H]-

885.71647

291.1

[M]+

864.74125

316.9

[M]-

864.74235

316.9

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