Tracylglycerol(18:4/18:2/20:5) (C59H92O6)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C59H92O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-28,30-32,34,36,39-40,43,56H,4-6,9,12-15,22-24,29,33,35,37-38,41-42,44-55H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,21-18-,28-25-,30-26-,31-27-,34-32-,39-36-,43-40-/t56-/m0/s1

InChIKey

KHPSFUQUDLLYRQ-UNWZATFKSA-N

Compound name

[(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (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]+	897.696676	311.2
[M+Na]+	919.678618	320.3
[M-H]-	895.682124	301.0
[M+NH4]+	914.723223	321.5
[M+K]+	935.652558	325.9
[M+H-H2O]+	879.686660	311.7
[M+HCOO]-	941.687601	314.0
[M+CH3COO]-	955.703251	312.8
[M+Na-2H]-	917.664066	292.8
[M]+	896.68885142	311.3
[M]-	896.68994858	311.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

897.696676

311.2

[M+Na]+

919.678618

320.3

[M-H]-

895.682124

301.0

[M+NH4]+

914.723223

321.5

[M+K]+

935.652558

325.9

[M+H-H2O]+

879.686660

311.7

[M+HCOO]-

941.687601

314.0

[M+CH3COO]-

955.703251

312.8

[M+Na-2H]-

917.664066

292.8

[M]+

896.68885142

311.3

[M]-

896.68994858

311.3

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

Tracylglycerol(18:4/18:2/20:5)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe