PubChemLite - Tracylglycerol(18:4/14:0/18:4) (C53H86O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=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/C53H86O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-27,31-34,50H,4-6,9,12-15,18,21-23,28-30,35-49H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,26-24-,27-25-,33-31-,34-32-

InChIKey

FQQXTBYGFCPFEI-DOSDPFCBSA-N

Compound name

[3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-tetradecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-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]+	819.64974	302.0
[M+Na]+	841.63168	304.4
[M+NH4]+	836.67628	304.2
[M+K]+	857.60562	306.9
[M-H]-	817.63518	290.0
[M+Na-2H]-	839.61713	299.3
[M]+	818.64191	300.2
[M]-	818.64301	300.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

819.64974

302.0

[M+Na]+

841.63168

304.4

[M+NH4]+

836.67628

304.2

[M+K]+

857.60562

306.9

[M-H]-

817.63518

290.0

[M+Na-2H]-

839.61713

299.3

[M]+

818.64191

300.2

[M]-

818.64301

300.2

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

Tracylglycerol(18:4/14:0/18:4)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe