PubChemLite - 1-dodecanoyl-2-tetradecanoyl-3-(9z,12z-octadecadienoyl)-sn-glycerol (C47H86O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C47H86O6/c1-4-7-10-13-16-19-21-22-23-24-26-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-27-18-15-12-9-6-3)53-47(50)41-38-35-32-29-25-20-17-14-11-8-5-2/h16,19,22-23,44H,4-15,17-18,20-21,24-43H2,1-3H3/b19-16-,23-22-/t44-/m1/s1

InChIKey

LXHJRBQAAZJFFA-BAGKPWEUSA-N

Compound name

[(2R)-3-dodecanoyloxy-2-tetradecanoyloxypropyl] (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]+	747.64974	290.1
[M+Na]+	769.63168	295.6
[M-H]-	745.63518	276.9
[M+NH4]+	764.67628	297.6
[M+K]+	785.60562	300.7
[M+H-H2O]+	729.63972	291.2
[M+HCOO]-	791.64066	289.6
[M+CH3COO]-	805.65631	291.6
[M+Na-2H]-	767.61713	271.7
[M]+	746.64191	291.0
[M]-	746.64301	291.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

747.64974

290.1

[M+Na]+

769.63168

295.6

[M-H]-

745.63518

276.9

[M+NH4]+

764.67628

297.6

[M+K]+

785.60562

300.7

[M+H-H2O]+

729.63972

291.2

[M+HCOO]-

791.64066

289.6

[M+CH3COO]-

805.65631

291.6

[M+Na-2H]-

767.61713

271.7

[M]+

746.64191

291.0

[M]-

746.64301

291.0

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

1-dodecanoyl-2-tetradecanoyl-3-(9z,12z-octadecadienoyl)-sn-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe