PubChemLite - Tracylglycerol(18:4/20:5/18:4) (C59H88O6)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(OC(=O)CCC/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/C59H88O6/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/h7-12,16-21,25-28,30-32,35-37,39-41,44,56H,4-6,13-15,22-24,29,33-34,38,42-43,45-55H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,30-26-,31-27-,35-32-,39-36-,40-37-,44-41-

InChIKey

MPYUHFFLGNRYFK-NUEZBMGDSA-N

Compound name

1,3-bis[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy]propan-2-yl (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]+	893.66538	308.9
[M+Na]+	915.64732	319.1
[M-H]-	891.65082	300.3
[M+NH4]+	910.69192	319.8
[M+K]+	931.62126	323.7
[M+H-H2O]+	875.65536	309.4
[M+HCOO]-	937.65630	313.3
[M+CH3COO]-	951.67195	310.7
[M+Na-2H]-	913.63277	291.3
[M]+	892.65755	308.5
[M]-	892.65865	308.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

893.66538

308.9

[M+Na]+

915.64732

319.1

[M-H]-

891.65082

300.3

[M+NH4]+

910.69192

319.8

[M+K]+

931.62126

323.7

[M+H-H2O]+

875.65536

309.4

[M+HCOO]-

937.65630

313.3

[M+CH3COO]-

951.67195

310.7

[M+Na-2H]-

913.63277

291.3

[M]+

892.65755

308.5

[M]-

892.65865

308.5

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe