PubChemLite - 1-stearidonoyl-2-eicsoatetraenoyl-3-stearidonoyl-glycerol (C59H90O6)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COC(=O)CCCC/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/C59H90O6/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h7-12,16-21,25-28,30-32,35-37,39-40,56H,4-6,13-15,22-24,29,33-34,38,41-55H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,30-26-,31-27-,35-32-,39-36-,40-37-

InChIKey

IYQZYTWPTGVMSM-ROSBTJGVSA-N

Compound name

1,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propan-2-yl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-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]+	895.68105	310.0
[M+Na]+	917.66299	319.6
[M-H]-	893.66649	300.6
[M+NH4]+	912.70759	320.6
[M+K]+	933.63693	324.8
[M+H-H2O]+	877.67103	310.5
[M+HCOO]-	939.67197	313.6
[M+CH3COO]-	953.68762	311.8
[M+Na-2H]-	915.64844	292.0
[M]+	894.67322	309.8
[M]-	894.67432	309.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

895.68105

310.0

[M+Na]+

917.66299

319.6

[M-H]-

893.66649

300.6

[M+NH4]+

912.70759

320.6

[M+K]+

933.63693

324.8

[M+H-H2O]+

877.67103

310.5

[M+HCOO]-

939.67197

313.6

[M+CH3COO]-

953.68762

311.8

[M+Na-2H]-

915.64844

292.0

[M]+

894.67322

309.8

[M]-

894.67432

309.8

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

1-stearidonoyl-2-eicsoatetraenoyl-3-stearidonoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe