PubChemLite - Tracylglycerol(14:1/18:2/14:1) (C49H86O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C49H86O6/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/h14-19,23-24,46H,4-13,20-22,25-45H2,1-3H3/b17-14-,18-15-,19-16-,24-23-

InChIKey

DIRRXTMFJOBQJL-HMORJWIESA-N

Compound name

1,3-bis[[(Z)-tetradec-9-enoyl]oxy]propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate

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]+	771.64974	296.9
[M+Na]+	793.63168	297.8
[M+NH4]+	788.67628	299.1
[M+K]+	809.60562	300.1
[M-H]-	769.63518	283.0
[M+Na-2H]-	791.61713	293.7
[M]+	770.64191	294.1
[M]-	770.64301	294.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

771.64974

296.9

[M+Na]+

793.63168

297.8

[M+NH4]+

788.67628

299.1

[M+K]+

809.60562

300.1

[M-H]-

769.63518

283.0

[M+Na-2H]-

791.61713

293.7

[M]+

770.64191

294.1

[M]-

770.64301

294.1

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

Tracylglycerol(14:1/18:2/14:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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