PubChemLite - 1-docosadienoyl-2-eicsoatetraenoyl-3-docosadienoyl-glycerol (C67H114O6)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C67H114O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-64(73-67(70)61-58-55-52-49-46-43-40-35-30-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-39-37-34-32-29-26-23-20-17-14-11-8-5-2/h9,12,16-21,25-30,40,43,64H,4-8,10-11,13-15,22-24,31-39,41-42,44-63H2,1-3H3/b12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,43-40-

InChIKey

QSLMSGLSLRUJFD-JRUGNBRASA-N

Compound name

[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]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]+	1015.8688	337.5
[M+Na]+	1037.8507	343.4
[M-H]-	1013.8542	321.9
[M+NH4]+	1032.8953	346.7
[M+K]+	1053.8247	353.7
[M+H-H2O]+	997.85876	337.2
[M+HCOO]-	1059.8597	335.0
[M+CH3COO]-	1073.8754	335.2
[M+Na-2H]-	1035.8362	315.0
[M]+	1014.8610	339.4
[M]-	1014.8620	339.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1015.8688

337.5

[M+Na]+

1037.8507

343.4

[M-H]-

1013.8542

321.9

[M+NH4]+

1032.8953

346.7

[M+K]+

1053.8247

353.7

[M+H-H2O]+

997.85876

337.2

[M+HCOO]-

1059.8597

335.0

[M+CH3COO]-

1073.8754

335.2

[M+Na-2H]-

1035.8362

315.0

[M]+

1014.8610

339.4

[M]-

1014.8620

339.4

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

1-docosadienoyl-2-eicsoatetraenoyl-3-docosadienoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe