PubChemLite - Pentaerythritol tetrabehenate (C93H180O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C93H180O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-81-89(94)98-85-93(86-99-90(95)82-78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,87-100-91(96)83-79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)88-101-92(97)84-80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-88H2,1-4H3

InChIKey

SMLXTTLNOGQHHB-UHFFFAOYSA-N

Compound name

[3-docosanoyloxy-2,2-bis(docosanoyloxymethyl)propyl] docosanoate

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]+	1426.3751	414.8
[M+Na]+	1448.3570	411.8
[M-H]-	1424.3605	388.8
[M+NH4]+	1443.4016	426.0
[M+K]+	1464.3310	436.5
[M+H-H2O]+	1408.3651	411.7
[M+HCOO]-	1470.3660	399.4
[M+CH3COO]-	1484.3817	394.1
[M+Na-2H]-	1446.3425	382.3
[M]+	1425.3673	429.1
[M]-	1425.3683	429.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1426.3751

414.8

[M+Na]+

1448.3570

411.8

[M-H]-

1424.3605

388.8

[M+NH4]+

1443.4016

426.0

[M+K]+

1464.3310

436.5

[M+H-H2O]+

1408.3651

411.7

[M+HCOO]-

1470.3660

399.4

[M+CH3COO]-

1484.3817

394.1

[M+Na-2H]-

1446.3425

382.3

[M]+

1425.3673

429.1

[M]-

1425.3683

429.1

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

Pentaerythritol tetrabehenate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe