PubChemLite - 1-behenoyl-2-arachidonoyl-3-docosahexaenoyl-glycerol (C67H110O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=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)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C67H110O6/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/h7,10,16,18-19,21,25,27-28,30,33,36,40-41,43-44,49-50,52-53,64H,4-6,8-9,11-15,17,20,22-24,26,29,31-32,34-35,37-39,42,45-48,51,54-63H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,30-27-,36-33-,43-40-,44-41-,52-49-,53-50-/t64-/m1/s1

InChIKey

XLTCLLIINKXTSM-LYWOLQNXSA-N

Compound name

[(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] docosanoate

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]+	1011.8375	334.4
[M+Na]+	1033.8195	341.5
[M-H]-	1009.8230	320.4
[M+NH4]+	1028.8641	344.2
[M+K]+	1049.7934	350.8
[M+H-H2O]+	993.82752	334.1
[M+HCOO]-	1055.8285	333.5
[M+CH3COO]-	1069.8441	333.4
[M+Na-2H]-	1031.8049	312.9
[M]+	1010.8297	335.8
[M]-	1010.8308	335.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1011.8375

334.4

[M+Na]+

1033.8195

341.5

[M-H]-

1009.8230

320.4

[M+NH4]+

1028.8641

344.2

[M+K]+

1049.7934

350.8

[M+H-H2O]+

993.82752

334.1

[M+HCOO]-

1055.8285

333.5

[M+CH3COO]-

1069.8441

333.4

[M+Na-2H]-

1031.8049

312.9

[M]+

1010.8297

335.8

[M]-

1010.8308

335.8

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

1-behenoyl-2-arachidonoyl-3-docosahexaenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe