PubChemLite - 1-arachidonoyl-2-stearyl-3-docosahexaenoyl-glycerol (C63H104O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C63H104O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-36-39-42-45-48-51-54-57-63(65)68-60-61(66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)59-67-62(64)56-53-50-47-44-41-38-35-33-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-26,28-29,32,34-35,38-39,42,44,47-48,51,61H,4-6,8-9,11-15,18,21-24,27,30-31,33,36-37,40-41,43,45-46,49-50,52-60H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,29-26-,34-32-,38-35-,42-39-,47-44-,51-48-/t61-/m0/s1

InChIKey

YERJMWWEGCCVST-WNTLVWJISA-N

Compound name

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

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]+	941.79568	322.6
[M+Na]+	963.77762	329.8
[M-H]-	939.78112	307.1
[M+NH4]+	958.82222	329.7
[M+K]+	979.75156	337.6
[M+H-H2O]+	923.78566	321.9
[M+HCOO]-	985.78660	324.7
[M+CH3COO]-	999.80225	323.1
[M+Na-2H]-	961.76307	301.7
[M]+	940.78785	322.8
[M]-	940.78895	322.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

941.79568

322.6

[M+Na]+

963.77762

329.8

[M-H]-

939.78112

307.1

[M+NH4]+

958.82222

329.7

[M+K]+

979.75156

337.6

[M+H-H2O]+

923.78566

321.9

[M+HCOO]-

985.78660

324.7

[M+CH3COO]-

999.80225

323.1

[M+Na-2H]-

961.76307

301.7

[M]+

940.78785

322.8

[M]-

940.78895

322.8

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

1-arachidonoyl-2-stearyl-3-docosahexaenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe