PubChemLite - Pentaerythrityl tetramyristate (C61H116O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC

InChI

InChI=1S/C61H116O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-57(62)66-53-61(54-67-58(63)50-46-42-38-34-30-26-22-18-14-10-6-2,55-68-59(64)51-47-43-39-35-31-27-23-19-15-11-7-3)56-69-60(65)52-48-44-40-36-32-28-24-20-16-12-8-4/h5-56H2,1-4H3

InChIKey

PCUSEPQECKJFFS-UHFFFAOYSA-N

Compound name

[3-tetradecanoyloxy-2,2-bis(tetradecanoyloxymethyl)propyl] tetradecanoate

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]+	977.87428	336.0
[M+Na]+	999.85622	337.4
[M-H]-	975.85972	320.7
[M+NH4]+	994.90082	346.3
[M+K]+	1015.8302	349.8
[M+H-H2O]+	959.86426	334.5
[M+HCOO]-	1021.8652	330.3
[M+CH3COO]-	1035.8809	330.2
[M+Na-2H]-	997.84167	311.9
[M]+	976.86645	341.7
[M]-	976.86755	341.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

977.87428

336.0

[M+Na]+

999.85622

337.4

[M-H]-

975.85972

320.7

[M+NH4]+

994.90082

346.3

[M+K]+

1015.8302

349.8

[M+H-H2O]+

959.86426

334.5

[M+HCOO]-

1021.8652

330.3

[M+CH3COO]-

1035.8809

330.2

[M+Na-2H]-

997.84167

311.9

[M]+

976.86645

341.7

[M]-

976.86755

341.7

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

Pentaerythrityl tetramyristate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe