PubChemLite - 1-dodecanoyl-2-hexadecanoyl-3-(9z,12z-octadecadienoyl)-sn-glycerol (C49H90O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C49H90O6/c1-4-7-10-13-16-19-21-23-24-26-27-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)55-49(52)43-40-37-34-31-28-25-22-20-17-14-11-8-5-2/h16,19,23-24,46H,4-15,17-18,20-22,25-45H2,1-3H3/b19-16-,24-23-/t46-/m1/s1

InChIKey

JORMHQSOEAESEA-XKGSDZNMSA-N

Compound name

[(2R)-3-dodecanoyloxy-2-hexadecanoyloxypropyl] (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]+	775.68105	296.4
[M+Na]+	797.66299	301.6
[M-H]-	773.66649	282.5
[M+NH4]+	792.70759	303.9
[M+K]+	813.63693	307.5
[M+H-H2O]+	757.67103	297.4
[M+HCOO]-	819.67197	295.2
[M+CH3COO]-	833.68762	296.8
[M+Na-2H]-	795.64844	277.3
[M]+	774.67322	297.4
[M]-	774.67432	297.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

775.68105

296.4

[M+Na]+

797.66299

301.6

[M-H]-

773.66649

282.5

[M+NH4]+

792.70759

303.9

[M+K]+

813.63693

307.5

[M+H-H2O]+

757.67103

297.4

[M+HCOO]-

819.67197

295.2

[M+CH3COO]-

833.68762

296.8

[M+Na-2H]-

795.64844

277.3

[M]+

774.67322

297.4

[M]-

774.67432

297.4

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe