Tribehenin (C69H134O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C69H134O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h66H,4-65H2,1-3H3

InChIKey

DMBUODUULYCPAK-UHFFFAOYSA-N

Compound name

2,3-di(docosanoyloxy)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]+	1060.025376	359.0
[M+Na]+	1082.007318	359.9
[M-H]-	1058.010824	336.2
[M+NH4]+	1077.051923	366.0
[M+K]+	1097.981258	374.7
[M+H-H2O]+	1042.015360	358.2
[M+HCOO]-	1104.016301	349.1
[M+CH3COO]-	1118.031951	346.5
[M+Na-2H]-	1079.992766	332.0
[M]+	1059.01755142	363.0
[M]-	1059.01864858	363.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1060.025376

359.0

[M+Na]+

1082.007318

359.9

[M-H]-

1058.010824

336.2

[M+NH4]+

1077.051923

366.0

[M+K]+

1097.981258

374.7

[M+H-H2O]+

1042.015360

358.2

[M+HCOO]-

1104.016301

349.1

[M+CH3COO]-

1118.031951

346.5

[M+Na-2H]-

1079.992766

332.0

[M]+

1059.01755142

363.0

[M]-

1059.01864858

363.0

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

Tribehenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe