PubChemLite - Tracylglycerol(22:6/24:0/22:6) (C71H114O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C71H114O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-38-41-44-47-50-53-56-59-62-65-71(74)77-68(66-75-69(72)63-60-57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2)67-76-70(73)64-61-58-55-52-49-46-43-40-37-33-30-27-24-21-18-15-12-9-6-3/h8-9,11-12,17-18,20-21,26-27,29-30,36-37,39-40,45-46,48-49,54-55,57-58,68H,4-7,10,13-16,19,22-25,28,31-35,38,41-44,47,50-53,56,59-67H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,29-26-,30-27-,39-36-,40-37-,48-45-,49-46-,57-54-,58-55-

InChIKey

CSZBKOFMAKGCPS-ULYMTLAESA-N

Compound name

1,3-bis[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propan-2-yl 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]+	1063.8689	341.9
[M+Na]+	1085.8508	349.6
[M-H]-	1061.8543	328.2
[M+NH4]+	1080.8954	352.3
[M+K]+	1101.8248	359.5
[M+H-H2O]+	1045.8589	341.4
[M+HCOO]-	1107.8598	341.3
[M+CH3COO]-	1121.8755	341.0
[M+Na-2H]-	1083.8363	320.1
[M]+	1062.8611	343.6
[M]-	1062.8621	343.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1063.8689

341.9

[M+Na]+

1085.8508

349.6

[M-H]-

1061.8543

328.2

[M+NH4]+

1080.8954

352.3

[M+K]+

1101.8248

359.5

[M+H-H2O]+

1045.8589

341.4

[M+HCOO]-

1107.8598

341.3

[M+CH3COO]-

1121.8755

341.0

[M+Na-2H]-

1083.8363

320.1

[M]+

1062.8611

343.6

[M]-

1062.8621

343.6

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

Tracylglycerol(22:6/24:0/22:6)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe