PubChemLite - Tracylglycerol(22:2/20:5/22:2) (C67H112O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C67H112O6/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/h9,12,16-21,25-30,40,43,49,52,64H,4-8,10-11,13-15,22-24,31-39,41-42,44-48,50-51,53-63H2,1-3H3/b12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,43-40-,52-49-

InChIKey

PBLHTFVYIHXJJB-NOZIRJJASA-N

Compound name

[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]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]+	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.

Tracylglycerol(22:2/20:5/22:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe