PubChemLite - 1-lignoceroyl-2-docosahexaenoyl-3-a-linolenoyl-glycerol (C67H112O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C67H112O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-35-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,29,34,37-38,43,46,52,55,64H,4-7,10,13-16,19,22-25,28,30-33,35-36,39-42,44-45,47-51,53-54,56-63H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,29-26-,37-34-,38-27-,46-43-,55-52-/t64-/m1/s1

InChIKey

WWFFFGDJVGBXGS-HRFSZHTHSA-N

Compound name

[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] tetracosanoate

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]+	1013.8532	335.9
[M+Na]+	1035.8351	342.4
[M-H]-	1011.8386	321.1
[M+NH4]+	1030.8797	345.4
[M+K]+	1051.8091	352.2
[M+H-H2O]+	995.84316	335.6
[M+HCOO]-	1057.8441	334.2
[M+CH3COO]-	1071.8598	334.3
[M+Na-2H]-	1033.8206	313.9
[M]+	1012.8454	337.6
[M]-	1012.8464	337.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1013.8532

335.9

[M+Na]+

1035.8351

342.4

[M-H]-

1011.8386

321.1

[M+NH4]+

1030.8797

345.4

[M+K]+

1051.8091

352.2

[M+H-H2O]+

995.84316

335.6

[M+HCOO]-

1057.8441

334.2

[M+CH3COO]-

1071.8598

334.3

[M+Na-2H]-

1033.8206

313.9

[M]+

1012.8454

337.6

[M]-

1012.8464

337.6

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

1-lignoceroyl-2-docosahexaenoyl-3-a-linolenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe