PubChemLite - 1-erucoyl-2-docosapentaenoyl-3-erucoyl-glycerol (C69H120O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C69H120O6/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/h9,12,18,21,25-30,36,39,45,48,66H,4-8,10-11,13-17,19-20,22-24,31-35,37-38,40-44,46-47,49-65H2,1-3H3/b12-9-,21-18-,28-25-,29-26-,30-27-,39-36-,48-45-

InChIKey

KWLRMXKYTIUUDB-ZAMVXBHRSA-N

Compound name

[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(Z)-docos-13-enoyl]oxypropyl] (Z)-docos-13-enoate

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]+	1045.9157	354.1
[M+Na]+	1067.8976	354.6
[M+NH4]+	1062.9422	355.9
[M+K]+	1083.8716	360.1
[M-H]-	1043.9011	336.3
[M+Na-2H]-	1065.8831	346.1
[M]+	1044.9079	350.9
[M]-	1044.9089	350.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1045.9157

354.1

[M+Na]+

1067.8976

354.6

[M+NH4]+

1062.9422

355.9

[M+K]+

1083.8716

360.1

[M-H]-

1043.9011

336.3

[M+Na-2H]-

1065.8831

346.1

[M]+

1044.9079

350.9

[M]-

1044.9089

350.9

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

1-erucoyl-2-docosapentaenoyl-3-erucoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe