PubChemLite - Tracylglycerol(18:4/20:3n6/18:4) (C59H92O6)

Structural Information

Molecular Formula

SMILES

CCCCC/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/C59H92O6/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/h8-9,11-12,16-21,25-28,30-32,35-37,39-40,56H,4-7,10,13-15,22-24,29,33-34,38,41-55H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,30-26-,31-27-,35-32-,39-36-,40-37-

InChIKey

HTFCBWQHIBNAEJ-YMRUVWGZSA-N

Compound name

1,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propan-2-yl (8Z,11Z,14Z)-icosa-8,11,14-trienoate

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]+	897.69668	311.2
[M+Na]+	919.67862	320.3
[M-H]-	895.68212	301.0
[M+NH4]+	914.72322	321.5
[M+K]+	935.65256	325.9
[M+H-H2O]+	879.68666	311.7
[M+HCOO]-	941.68760	314.0
[M+CH3COO]-	955.70325	312.8
[M+Na-2H]-	917.66407	292.8
[M]+	896.68885	311.3
[M]-	896.68995	311.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

897.69668

311.2

[M+Na]+

919.67862

320.3

[M-H]-

895.68212

301.0

[M+NH4]+

914.72322

321.5

[M+K]+

935.65256

325.9

[M+H-H2O]+

879.68666

311.7

[M+HCOO]-

941.68760

314.0

[M+CH3COO]-

955.70325

312.8

[M+Na-2H]-

917.66407

292.8

[M]+

896.68885

311.3

[M]-

896.68995

311.3

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

Tracylglycerol(18:4/20:3n6/18:4)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe