PubChemLite - Tracylglycerol(18:4/22:6/18:4) (C61H90O6)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(OC(=O)CC/C=C\C/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/C61H90O6/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/h7-12,16-21,25-28,30-33,37-42,46,49,58H,4-6,13-15,22-24,29,34-36,43-45,47-48,50-57H2,1-3H3/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-,49-46-

InChIKey

HYKCSANVOFFQDA-SEBLSLCRSA-N

Compound name

1,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propan-2-yl (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]+	919.68105	313.4
[M+Na]+	941.66299	323.9
[M-H]-	917.66649	304.9
[M+NH4]+	936.70759	324.6
[M+K]+	957.63693	328.8
[M+H-H2O]+	901.67103	313.7
[M+HCOO]-	963.67197	317.9
[M+CH3COO]-	977.68762	314.8
[M+Na-2H]-	939.64844	295.6
[M]+	918.67322	313.0
[M]-	918.67432	313.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

919.68105

313.4

[M+Na]+

941.66299

323.9

[M-H]-

917.66649

304.9

[M+NH4]+

936.70759

324.6

[M+K]+

957.63693

328.8

[M+H-H2O]+

901.67103

313.7

[M+HCOO]-

963.67197

317.9

[M+CH3COO]-

977.68762

314.8

[M+Na-2H]-

939.64844

295.6

[M]+

918.67322

313.0

[M]-

918.67432

313.0

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

Tracylglycerol(18:4/22:6/18:4)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe