Triarachidin (C63H122O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C63H122O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h60H,4-59H2,1-3H3

InChIKey

KCVWRCXEUJUXIG-UHFFFAOYSA-N

Compound name

2,3-di(icosanoyloxy)propyl icosanoate

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]+	975.931406	342.5
[M+Na]+	997.913348	344.3
[M-H]-	973.916854	321.8
[M+NH4]+	992.957953	349.4
[M+K]+	1013.887288	356.8
[M+H-H2O]+	957.921390	342.2
[M+HCOO]-	1019.922331	334.6
[M+CH3COO]-	1033.937981	333.0
[M+Na-2H]-	995.898796	317.4
[M]+	974.92358142	345.5
[M]-	974.92467858	345.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

975.931406

342.5

[M+Na]+

997.913348

344.3

[M-H]-

973.916854

321.8

[M+NH4]+

992.957953

349.4

[M+K]+

1013.887288

356.8

[M+H-H2O]+

957.921390

342.2

[M+HCOO]-

1019.922331

334.6

[M+CH3COO]-

1033.937981

333.0

[M+Na-2H]-

995.898796

317.4

[M]+

974.92358142

345.5

[M]-

974.92467858

345.5

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

Triarachidin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe