PubChemLite - Pentaerythritol tetraisopalmitate (C69H132O8)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCC(C)C

InChI

InChI=1S/C69H132O8/c1-61(2)49-41-33-25-17-9-13-21-29-37-45-53-65(70)74-57-69(58-75-66(71)54-46-38-30-22-14-10-18-26-34-42-50-62(3)4,59-76-67(72)55-47-39-31-23-15-11-19-27-35-43-51-63(5)6)60-77-68(73)56-48-40-32-24-16-12-20-28-36-44-52-64(7)8/h61-64H,9-60H2,1-8H3

InChIKey

SBSKDQAYPPMLKA-UHFFFAOYSA-N

Compound name

[3-(14-methylpentadecanoyloxy)-2,2-bis(14-methylpentadecanoyloxymethyl)propyl] 14-methylpentadecanoate

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]+	1089.9995	354.5
[M+Na]+	1111.9814	356.9
[M-H]-	1087.9849	342.6
[M+NH4]+	1107.0260	371.3
[M+K]+	1127.9554	374.5
[M+H-H2O]+	1071.9895	354.9
[M+HCOO]-	1133.9904	336.6
[M+CH3COO]-	1148.0061	349.3
[M+Na-2H]-	1109.9669	330.9
[M]+	1088.9917	363.7
[M]-	1088.9927	363.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1089.9995

354.5

[M+Na]+

1111.9814

356.9

[M-H]-

1087.9849

342.6

[M+NH4]+

1107.0260

371.3

[M+K]+

1127.9554

374.5

[M+H-H2O]+

1071.9895

354.9

[M+HCOO]-

1133.9904

336.6

[M+CH3COO]-

1148.0061

349.3

[M+Na-2H]-

1109.9669

330.9

[M]+

1088.9917

363.7

[M]-

1088.9927

363.7

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

Pentaerythritol tetraisopalmitate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe