PubChemLite - 1-docosadienoyl-2-g-linolenoyl-3-stearidonoyl-glycerol (C61H100O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C61H100O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h8,11,16-21,25-28,32-33,38,40-41,43,58H,4-7,9-10,12-15,22-24,29-31,34-37,39,42,44-57H2,1-3H3/b11-8-,19-16-,20-17-,21-18-,28-25-,32-26-,33-27-,41-38-,43-40-/t58-/m1/s1

InChIKey

RMRRFCINAGRKLO-ATKOIBPGSA-N

Compound name

[(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate

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]+	929.75928	326.2
[M+Na]+	951.74122	328.3
[M+NH4]+	946.78582	328.2
[M+K]+	967.71516	332.1
[M-H]-	927.74472	312.4
[M+Na-2H]-	949.72667	321.4
[M]+	928.75145	324.1
[M]-	928.75255	324.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

929.75928

326.2

[M+Na]+

951.74122

328.3

[M+NH4]+

946.78582

328.2

[M+K]+

967.71516

332.1

[M-H]-

927.74472

312.4

[M+Na-2H]-

949.72667

321.4

[M]+

928.75145

324.1

[M]-

928.75255

324.1

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

1-docosadienoyl-2-g-linolenoyl-3-stearidonoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe