PubChemLite - 1-g-linolenoyl-2-arachidonoyl-3-stearyl-glycerol (C59H102O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C59H102O5/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-59(61)64-57(55-62-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)56-63-58(60)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h16,18-19,21,25,27-28,31-32,35,37,40-41,44,57H,4-15,17,20,22-24,26,29-30,33-34,36,38-39,42-43,45-56H2,1-3H3/b19-16-,21-18-,28-25-,31-27-,35-32-,40-37-,44-41-/t57-/m1/s1

InChIKey

HBUKDYBZVMPSBR-DWWZJMFHSA-N

Compound name

[(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

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]+	891.77998	316.4
[M+Na]+	913.76192	322.4
[M-H]-	889.76542	299.8
[M+NH4]+	908.80652	322.6
[M+K]+	929.73586	330.0
[M+H-H2O]+	873.76996	315.8
[M+HCOO]-	935.77090	317.4
[M+CH3COO]-	949.78655	316.1
[M+Na-2H]-	911.74737	295.3
[M]+	890.77215	316.7
[M]-	890.77325	316.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

891.77998

316.4

[M+Na]+

913.76192

322.4

[M-H]-

889.76542

299.8

[M+NH4]+

908.80652

322.6

[M+K]+

929.73586

330.0

[M+H-H2O]+

873.76996

315.8

[M+HCOO]-

935.77090

317.4

[M+CH3COO]-

949.78655

316.1

[M+Na-2H]-

911.74737

295.3

[M]+

890.77215

316.7

[M]-

890.77325

316.7

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

1-g-linolenoyl-2-arachidonoyl-3-stearyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe