PubChemLite - 1-pentadecanoyl-2-stearyl-3-palmitoyl-glycerol (C52H102O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C52H102O5/c1-4-7-10-13-16-19-22-25-26-27-29-32-35-38-41-44-47-55-50(48-56-51(53)45-42-39-36-33-30-24-21-18-15-12-9-6-3)49-57-52(54)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h50H,4-49H2,1-3H3/t50-/m0/s1

InChIKey

ZMHGCGBYQJJQQE-DPDRHGIRSA-N

Compound name

[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] hexadecanoate

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]+	807.77998	310.2
[M+Na]+	829.76192	313.0
[M-H]-	805.76542	290.4
[M+NH4]+	824.80652	314.3
[M+K]+	845.73586	321.1
[M+H-H2O]+	789.76996	309.9
[M+HCOO]-	851.77090	307.7
[M+CH3COO]-	865.78655	305.7
[M+Na-2H]-	827.74737	288.0
[M]+	806.77215	311.3
[M]-	806.77325	311.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

807.77998

310.2

[M+Na]+

829.76192

313.0

[M-H]-

805.76542

290.4

[M+NH4]+

824.80652

314.3

[M+K]+

845.73586

321.1

[M+H-H2O]+

789.76996

309.9

[M+HCOO]-

851.77090

307.7

[M+CH3COO]-

865.78655

305.7

[M+Na-2H]-

827.74737

288.0

[M]+

806.77215

311.3

[M]-

806.77325

311.3

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

1-pentadecanoyl-2-stearyl-3-palmitoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe