PubChemLite - 1-palmitoyl-2-stearyl-3-stearoyl-glycerol (C55H108O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C55H108O5/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-50-58-53(51-59-54(56)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)52-60-55(57)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h53H,4-52H2,1-3H3/t53-/m0/s1

InChIKey

BDDYBGRFAADVJJ-DTSDQNDWSA-N

Compound name

[(2S)-3-hexadecanoyloxy-2-octadecoxypropyl] 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]+	849.82698	319.4
[M+Na]+	871.80892	321.7
[M-H]-	847.81242	298.5
[M+NH4]+	866.85352	323.4
[M+K]+	887.78286	331.0
[M+H-H2O]+	831.81696	318.8
[M+HCOO]-	893.81790	315.8
[M+CH3COO]-	907.83355	313.2
[M+Na-2H]-	869.79437	296.1
[M]+	848.81915	320.7
[M]-	848.82025	320.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

849.82698

319.4

[M+Na]+

871.80892

321.7

[M-H]-

847.81242

298.5

[M+NH4]+

866.85352

323.4

[M+K]+

887.78286

331.0

[M+H-H2O]+

831.81696

318.8

[M+HCOO]-

893.81790

315.8

[M+CH3COO]-

907.83355

313.2

[M+Na-2H]-

869.79437

296.1

[M]+

848.81915

320.7

[M]-

848.82025

320.7

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

1-palmitoyl-2-stearyl-3-stearoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe