PubChemLite - 1-palmitoyl-2-docosapentaenoyl-3-palmitoyl-glycerol (C57H100O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-36-39-42-45-48-51-57(60)63-54(52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2)53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3/h7,10,16,19,25-26,28-29,33,36,54H,4-6,8-9,11-15,17-18,20-24,27,30-32,34-35,37-53H2,1-3H3/b10-7-,19-16-,26-25-,29-28-,36-33-

InChIKey

LEXKCMGVSOPGQN-VNQLBUIQSA-N

Compound name

1,3-di(hexadecanoyloxy)propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

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]+	881.75928	320.8
[M+Na]+	903.74122	321.5
[M+NH4]+	898.78582	322.8
[M+K]+	919.71516	325.1
[M-H]-	879.74472	305.1
[M+Na-2H]-	901.72667	315.6
[M]+	880.75145	317.8
[M]-	880.75255	317.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

881.75928

320.8

[M+Na]+

903.74122

321.5

[M+NH4]+

898.78582

322.8

[M+K]+

919.71516

325.1

[M-H]-

879.74472

305.1

[M+Na-2H]-

901.72667

315.6

[M]+

880.75145

317.8

[M]-

880.75255

317.8

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

1-palmitoyl-2-docosapentaenoyl-3-palmitoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe