PubChemLite - 1-g-linolenoyl-2-eicosapentaenoyl-3-stearyl-glycerol (C59H100O5)

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\C/C=C\CC

InChI

InChI=1S/C59H100O5/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/h7,10,16,18-19,21,25,27-28,31-32,35,37,40-41,44,57H,4-6,8-9,11-15,17,20,22-24,26,29-30,33-34,36,38-39,42-43,45-56H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,31-27-,35-32-,40-37-,44-41-/t57-/m1/s1

InChIKey

LTBWWKCYYHZLMB-HCDMYVORSA-N

Compound name

[(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

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]+	889.76438	314.7
[M+Na]+	911.74632	321.2
[M-H]-	887.74982	298.9
[M+NH4]+	906.79092	321.1
[M+K]+	927.72026	328.4
[M+H-H2O]+	871.75436	314.1
[M+HCOO]-	933.75530	316.5
[M+CH3COO]-	947.77095	315.1
[M+Na-2H]-	909.73177	294.1
[M]+	888.75655	314.7
[M]-	888.75765	314.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

889.76438

314.7

[M+Na]+

911.74632

321.2

[M-H]-

887.74982

298.9

[M+NH4]+

906.79092

321.1

[M+K]+

927.72026

328.4

[M+H-H2O]+

871.75436

314.1

[M+HCOO]-

933.75530

316.5

[M+CH3COO]-

947.77095

315.1

[M+Na-2H]-

909.73177

294.1

[M]+

888.75655

314.7

[M]-

888.75765

314.7

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-eicosapentaenoyl-3-stearyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe