PubChemLite - 1-arachidonoyl-2-stearoyl-3-stearidonoyl-glycerol (C59H98O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C59H98O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-26,28,30,32,34,36,39-40,43,56H,4-7,9-10,12-15,18,21-24,27,29,31,33,35,37-38,41-42,44-55H2,1-3H3/b11-8-,19-16-,20-17-,28-25-,30-26-,34-32-,39-36-,43-40-/t56-/m1/s1

InChIKey

QALLQSFLCPJVTR-SIELBCMLSA-N

Compound name

[(2R)-2-octadecanoyloxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-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-stearoyl-3-stearidonoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe