PubChemLite - Pentaerythritol tetraisostearate (C77H148O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C77H148O8/c1-69(2)57-49-41-33-25-17-9-13-21-29-37-45-53-61-73(78)82-65-77(66-83-74(79)62-54-46-38-30-22-14-10-18-26-34-42-50-58-70(3)4,67-84-75(80)63-55-47-39-31-23-15-11-19-27-35-43-51-59-71(5)6)68-85-76(81)64-56-48-40-32-24-16-12-20-28-36-44-52-60-72(7)8/h69-72H,9-68H2,1-8H3

InChIKey

LPGFSDGXTDNTCB-UHFFFAOYSA-N

Compound name

[3-(16-methylheptadecanoyloxy)-2,2-bis(16-methylheptadecanoyloxymethyl)propyl] 16-methylheptadecanoate

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]+	1202.1247	389.0
[M+Na]+	1224.1066	385.6
[M+NH4]+	1219.1512	395.7
[M+K]+	1240.0806	393.5
[M-H]-	1200.1101	370.8
[M+Na-2H]-	1222.0921	378.2
[M]+	1201.1169	385.9
[M]-	1201.1179	385.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1202.1247

389.0

[M+Na]+

1224.1066

385.6

[M+NH4]+

1219.1512

395.7

[M+K]+

1240.0806

393.5

[M-H]-

1200.1101

370.8

[M+Na-2H]-

1222.0921

378.2

[M]+

1201.1169

385.9

[M]-

1201.1179

385.9

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

Pentaerythritol tetraisostearate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe