PubChemLite - 1-arachidonoyl-2-palmitoleoyl-3-eicsoatetraenoyl-glycerol (C59H96O6)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/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/c1-4-7-10-13-16-19-22-25-27-29-31-34-36-39-42-45-48-51-57(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/h7,10,16-17,19-21,24-28,31-32,34-35,40,43,56H,4-6,8-9,11-15,18,22-23,29-30,33,36-39,41-42,44-55H2,1-3H3/b10-7-,19-16-,20-17-,24-21-,27-25-,28-26-,34-31-,35-32-,43-40-/t56-/m1/s1

InChIKey

QETHLCLILQLBJN-CDPFWHEOSA-N

Compound name

[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-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]+	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-palmitoleoyl-3-eicsoatetraenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe