PubChemLite - Pentaerythritol tetraoleate (C77H140O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C77H140O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-73(78)82-69-77(70-83-74(79)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,71-84-75(80)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-85-76(81)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h33-40H,5-32,41-72H2,1-4H3/b37-33-,38-34-,39-35-,40-36-

InChIKey

QTIMEBJTEBWHOB-PMDAXIHYSA-N

Compound name

[3-[(Z)-octadec-9-enoyl]oxy-2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]propyl] (Z)-octadec-9-enoate

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]+	1194.0621	370.2
[M+Na]+	1216.0440	371.5
[M-H]-	1192.0475	352.5
[M+NH4]+	1211.0886	381.8
[M+K]+	1232.0180	388.4
[M+H-H2O]+	1176.0521	367.8
[M+HCOO]-	1238.0530	362.5
[M+CH3COO]-	1252.0687	362.1
[M+Na-2H]-	1214.0295	343.3
[M]+	1193.0543	378.6
[M]-	1193.0553	378.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1194.0621

370.2

[M+Na]+

1216.0440

371.5

[M-H]-

1192.0475

352.5

[M+NH4]+

1211.0886

381.8

[M+K]+

1232.0180

388.4

[M+H-H2O]+

1176.0521

367.8

[M+HCOO]-

1238.0530

362.5

[M+CH3COO]-

1252.0687

362.1

[M+Na-2H]-

1214.0295

343.3

[M]+

1193.0543

378.6

[M]-

1193.0553

378.6

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

Pentaerythritol tetraoleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe