PubChemLite - 1-stearidonoyl-2-docosapentaenoyl-3-stearidonoyl-glycerol (C61H92O6)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C61H92O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h7-12,16-21,25-28,30-33,37-42,58H,4-6,13-15,22-24,29,34-36,43-57H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,31-30-,32-26-,33-27-,40-37-,41-38-,42-39-

InChIKey

HCLSGWNORPLIRD-GDUMJHADSA-N

Compound name

1,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-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]+	921.69668	314.4
[M+Na]+	943.67862	324.3
[M-H]-	919.68212	305.1
[M+NH4]+	938.72322	325.3
[M+K]+	959.65256	329.8
[M+H-H2O]+	903.68666	314.7
[M+HCOO]-	965.68760	318.1
[M+CH3COO]-	979.70325	315.8
[M+Na-2H]-	941.66407	296.2
[M]+	920.68885	314.3
[M]-	920.68995	314.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

921.69668

314.4

[M+Na]+

943.67862

324.3

[M-H]-

919.68212

305.1

[M+NH4]+

938.72322

325.3

[M+K]+

959.65256

329.8

[M+H-H2O]+

903.68666

314.7

[M+HCOO]-

965.68760

318.1

[M+CH3COO]-

979.70325

315.8

[M+Na-2H]-

941.66407

296.2

[M]+

920.68885

314.3

[M]-

920.68995

314.3

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

1-stearidonoyl-2-docosapentaenoyl-3-stearidonoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe