PubChemLite - 1-arachidonoyl-2-palmitoyl-3-arachidonoyl-glycerol (C59H98O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C59H98O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-36-39-42-45-48-51-57(60)63-54-56(65-59(62)53-50-47-44-41-38-33-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-35-32-30-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,31-32,34-35,39-40,42-43,56H,4-15,18,21-24,29-30,33,36-38,41,44-55H2,1-3H3/b19-16-,20-17-,27-25-,28-26-,34-31-,35-32-,42-39-,43-40-

InChIKey

NXDZGMKJWBNQQE-VNJFIMGVSA-N

Compound name

[2-hexadecanoyloxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

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]+	903.74358	321.6
[M+Na]+	925.72552	323.5
[M+NH4]+	920.77012	323.7
[M+K]+	941.69946	327.1
[M-H]-	901.72902	307.7
[M+Na-2H]-	923.71097	317.0
[M]+	902.73575	319.4
[M]-	902.73685	319.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

903.74358

321.6

[M+Na]+

925.72552

323.5

[M+NH4]+

920.77012

323.7

[M+K]+

941.69946

327.1

[M-H]-

901.72902

307.7

[M+Na-2H]-

923.71097

317.0

[M]+

902.73575

319.4

[M]-

902.73685

319.4

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

1-arachidonoyl-2-palmitoyl-3-arachidonoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe