PubChemLite - 1-lignoceroyl-2-stearyl-3-docosahexaenoyl-glycerol (C67H120O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C67H120O5/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-38-40-43-46-49-52-55-58-61-67(69)72-64-65(70-62-59-56-53-50-47-44-41-30-27-24-21-18-15-12-9-6-3)63-71-66(68)60-57-54-51-48-45-42-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,29,35,37,42,45,51,54,65H,4-7,9-10,12-16,18-19,21-25,27-28,30-34,36,38-41,43-44,46-50,52-53,55-64H2,1-3H3/b11-8-,20-17-,29-26-,37-35-,45-42-,54-51-/t65-/m1/s1

InChIKey

MWZOYYNPMLHIBS-IGGWGBKZSA-N

Compound name

[(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-octadecoxypropyl] 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]+	1005.9209	340.5
[M+Na]+	1027.9028	344.6
[M-H]-	1003.9063	320.2
[M+NH4]+	1022.9474	346.4
[M+K]+	1043.8768	355.9
[M+H-H2O]+	987.91086	339.3
[M+HCOO]-	1049.9118	337.9
[M+CH3COO]-	1063.9275	336.4
[M+Na-2H]-	1025.8883	316.3
[M]+	1004.9131	342.0
[M]-	1004.9141	342.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1005.9209

340.5

[M+Na]+

1027.9028

344.6

[M-H]-

1003.9063

320.2

[M+NH4]+

1022.9474

346.4

[M+K]+

1043.8768

355.9

[M+H-H2O]+

987.91086

339.3

[M+HCOO]-

1049.9118

337.9

[M+CH3COO]-

1063.9275

336.4

[M+Na-2H]-

1025.8883

316.3

[M]+

1004.9131

342.0

[M]-

1004.9141

342.0

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

1-lignoceroyl-2-stearyl-3-docosahexaenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe