PubChemLite - Tracylglycerol(22:2/22:6/22:2) (C69H114O6)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(OC(=O)CC/C=C\C/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/C69H114O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,16-21,25-30,36,39,45,48,54,57,66H,4-8,10-11,13-15,22-24,31-35,37-38,40-44,46-47,49-53,55-56,58-65H2,1-3H3/b12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,39-36-,48-45-,57-54-

InChIKey

LNMJGJBNBZXDSZ-IEGRUTMVSA-N

Compound name

[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]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]+	1039.8689	339.6
[M+Na]+	1061.8508	346.4
[M-H]-	1037.8543	324.9
[M+NH4]+	1056.8954	349.4
[M+K]+	1077.8248	356.5
[M+H-H2O]+	1021.8589	339.2
[M+HCOO]-	1083.8598	338.0
[M+CH3COO]-	1097.8755	338.1
[M+Na-2H]-	1059.8363	317.5
[M]+	1038.8611	341.4
[M]-	1038.8621	341.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1039.8689

339.6

[M+Na]+

1061.8508

346.4

[M-H]-

1037.8543

324.9

[M+NH4]+

1056.8954

349.4

[M+K]+

1077.8248

356.5

[M+H-H2O]+

1021.8589

339.2

[M+HCOO]-

1083.8598

338.0

[M+CH3COO]-

1097.8755

338.1

[M+Na-2H]-

1059.8363

317.5

[M]+

1038.8611

341.4

[M]-

1038.8621

341.4

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

Tracylglycerol(22:2/22:6/22:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe