PubChemLite - Chebi:184543 (C54H106O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC

InChI

InChI=1S/C54H106O5/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-57-50-52(59-54(56)48-45-42-39-36-32-24-21-18-15-12-9-6-3)51-58-53(55)47-44-41-38-35-33-30-28-26-23-20-17-14-11-8-5-2/h52H,4-51H2,1-3H3/t52-/m1/s1

InChIKey

WWALQLGZMRKKKS-OIVUAWODSA-N

Compound name

[(2R)-3-octadecoxy-2-pentadecanoyloxypropyl] octadecanoate

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]+	835.81128	316.3
[M+Na]+	857.79322	318.9
[M-H]-	833.79672	295.8
[M+NH4]+	852.83782	320.4
[M+K]+	873.76716	327.7
[M+H-H2O]+	817.80126	315.8
[M+HCOO]-	879.80220	313.1
[M+CH3COO]-	893.81785	310.7
[M+Na-2H]-	855.77867	293.4
[M]+	834.80345	317.6
[M]-	834.80455	317.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

835.81128

316.3

[M+Na]+

857.79322

318.9

[M-H]-

833.79672

295.8

[M+NH4]+

852.83782

320.4

[M+K]+

873.76716

327.7

[M+H-H2O]+

817.80126

315.8

[M+HCOO]-

879.80220

313.1

[M+CH3COO]-

893.81785

310.7

[M+Na-2H]-

855.77867

293.4

[M]+

834.80345

317.6

[M]-

834.80455

317.6

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

Chebi:184543

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe