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

Structural Information

Molecular Formula

SMILES

CCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C49H82O6/c1-4-7-10-13-16-19-22-23-24-25-28-30-33-36-39-42-48(51)54-45-46(55-49(52)43-40-37-34-31-27-21-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-26-20-17-14-11-8-5-2/h7,10,14-19,23-24,28,30,46H,4-6,8-9,11-13,20-22,25-27,29,31-45H2,1-3H3/b10-7-,17-14-,18-15-,19-16-,24-23-,30-28-/t46-/m0/s1

InChIKey

RBELTXOGDIMPCU-UMZLANGRSA-N

Compound name

[(2S)-2,3-bis[[(Z)-tetradec-9-enoyl]oxy]propyl] (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	289.0
[M+Na]+	789.60037	296.6
[M-H]-	765.60387	278.3
[M+NH4]+	784.64497	297.7
[M+K]+	805.57431	300.6
[M+H-H2O]+	749.60841	290.1
[M+HCOO]-	811.60935	291.2
[M+CH3COO]-	825.62500	292.4
[M+Na-2H]-	787.58582	271.8
[M]+	766.61060	289.2
[M]-	766.61170	289.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

767.61843

289.0

[M+Na]+

789.60037

296.6

[M-H]-

765.60387

278.3

[M+NH4]+

784.64497

297.7

[M+K]+

805.57431

300.6

[M+H-H2O]+

749.60841

290.1

[M+HCOO]-

811.60935

291.2

[M+CH3COO]-

825.62500

292.4

[M+Na-2H]-

787.58582

271.8

[M]+

766.61060

289.2

[M]-

766.61170

289.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe