PubChemLite - Tracylglycerol(14:1/18:4/14:1) (C49H82O6)

Structural Information

Molecular Formula

SMILES

CCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C49H82O6/c1-4-7-10-13-16-19-22-23-24-25-28-31-34-37-40-43-49(52)55-46(44-53-47(50)41-38-35-32-29-26-20-17-14-11-8-5-2)45-54-48(51)42-39-36-33-30-27-21-18-15-12-9-6-3/h7,10,14-19,23-24,28,31,46H,4-6,8-9,11-13,20-22,25-27,29-30,32-45H2,1-3H3/b10-7-,17-14-,18-15-,19-16-,24-23-,31-28-

InChIKey

JFLLCWSQKLXOOP-AJCBJYBCSA-N

Compound name

1,3-bis[[(Z)-tetradec-9-enoyl]oxy]propan-2-yl (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]+	767.61843	292.7
[M+Na]+	789.60037	294.6
[M+NH4]+	784.64497	295.0
[M+K]+	805.57431	296.6
[M-H]-	765.60387	280.4
[M+Na-2H]-	787.58582	290.4
[M]+	766.61060	290.5
[M]-	766.61170	290.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

767.61843

292.7

[M+Na]+

789.60037

294.6

[M+NH4]+

784.64497

295.0

[M+K]+

805.57431

296.6

[M-H]-

765.60387

280.4

[M+Na-2H]-

787.58582

290.4

[M]+

766.61060

290.5

[M]-

766.61170

290.5

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

Tracylglycerol(14:1/18:4/14:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe