PubChemLite - 1-vaccenoyl-2-eicosapentaenoyl-3-g-linolenoyl-glycerol (C59H96O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C59H96O6/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h7,10,16-17,19-21,24-26,28,30,32,35-36,39,41,44,56H,4-6,8-9,11-15,18,22-23,27,29,31,33-34,37-38,40,42-43,45-55H2,1-3H3/b10-7-,19-16-,20-17-,24-21-,28-25-,30-26-,35-32-,39-36-,44-41-/t56-/m1/s1

InChIKey

NWWIMNVSUNRCOZ-VQSVBKIVSA-N

Compound name

[(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-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]+	901.72798	314.0
[M+Na]+	923.70992	321.8
[M-H]-	899.71342	302.1
[M+NH4]+	918.75452	323.6
[M+K]+	939.68386	328.4
[M+H-H2O]+	883.71796	314.3
[M+HCOO]-	945.71890	315.0
[M+CH3COO]-	959.73455	314.9
[M+Na-2H]-	921.69537	294.6
[M]+	900.72015	314.5
[M]-	900.72125	314.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

901.72798

314.0

[M+Na]+

923.70992

321.8

[M-H]-

899.71342

302.1

[M+NH4]+

918.75452

323.6

[M+K]+

939.68386

328.4

[M+H-H2O]+

883.71796

314.3

[M+HCOO]-

945.71890

315.0

[M+CH3COO]-

959.73455

314.9

[M+Na-2H]-

921.69537

294.6

[M]+

900.72015

314.5

[M]-

900.72125

314.5

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

1-vaccenoyl-2-eicosapentaenoyl-3-g-linolenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe