PubChemLite - 1-arachidonoyl-2-oleoyl-3-stearidonoyl-glycerol (C59H96O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=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/C59H96O6/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/h8,11,16-17,19-20,25-28,30-32,34,36,39-40,43,56H,4-7,9-10,12-15,18,21-24,29,33,35,37-38,41-42,44-55H2,1-3H3/b11-8-,19-16-,20-17-,28-25-,30-26-,31-27-,34-32-,39-36-,43-40-/t56-/m1/s1

InChIKey

PHESVRVAJGWCRH-TVNBWLDXSA-N

Compound name

[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(Z)-octadec-9-enoyl]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]+	901.72798	319.8
[M+Na]+	923.70992	322.1
[M+NH4]+	918.75452	321.9
[M+K]+	939.68386	325.5
[M-H]-	899.71342	306.6
[M+Na-2H]-	921.69537	315.6
[M]+	900.72015	317.8
[M]-	900.72125	317.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

901.72798

319.8

[M+Na]+

923.70992

322.1

[M+NH4]+

918.75452

321.9

[M+K]+

939.68386

325.5

[M-H]-

899.71342

306.6

[M+Na-2H]-

921.69537

315.6

[M]+

900.72015

317.8

[M]-

900.72125

317.8

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

1-arachidonoyl-2-oleoyl-3-stearidonoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe