PubChemLite - 1-myristoyl-2-a-linolenoyl-3-myristoleoyl-glycerol (C49H86O6)

Structural Information

Molecular Formula

SMILES

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

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/h7,10,14,16-17,19,23-24,46H,4-6,8-9,11-13,15,18,20-22,25-45H2,1-3H3/b10-7-,17-14-,19-16-,24-23-/t46-/m1/s1

InChIKey

NWBHQWSBDNIZGS-PJWQHDJPSA-N

Compound name

[(2S)-1-tetradecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

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	292.5
[M+Na]+	793.63168	298.9
[M-H]-	769.63518	280.2
[M+NH4]+	788.67628	300.6
[M+K]+	809.60562	303.8
[M+H-H2O]+	753.63972	293.5
[M+HCOO]-	815.64066	293.0
[M+CH3COO]-	829.65631	294.6
[M+Na-2H]-	791.61713	274.4
[M]+	770.64191	293.1
[M]-	770.64301	293.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

771.64974

292.5

[M+Na]+

793.63168

298.9

[M-H]-

769.63518

280.2

[M+NH4]+

788.67628

300.6

[M+K]+

809.60562

303.8

[M+H-H2O]+

753.63972

293.5

[M+HCOO]-

815.64066

293.0

[M+CH3COO]-

829.65631

294.6

[M+Na-2H]-

791.61713

274.4

[M]+

770.64191

293.1

[M]-

770.64301

293.1

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

1-myristoyl-2-a-linolenoyl-3-myristoleoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe