PubChemLite - 1-vaccenoyl-2-homo-g-linolenoyl-3-stearyl-glycerol (C59H108O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C59H108O5/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-59(61)64-57(55-62-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)56-63-58(60)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h16,19,21,24-25,28,32,35,57H,4-15,17-18,20,22-23,26-27,29-31,33-34,36-56H2,1-3H3/b19-16-,24-21-,28-25-,35-32-/t57-/m1/s1

InChIKey

VUOWRRFGIAUKGG-NOOPOUQWSA-N

Compound name

[(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-octadecoxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-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]+	897.82698	322.2
[M+Na]+	919.80892	326.4
[M-H]-	895.81242	303.1
[M+NH4]+	914.85352	327.5
[M+K]+	935.78286	335.4
[M+H-H2O]+	879.81696	321.5
[M+HCOO]-	941.81790	320.6
[M+CH3COO]-	955.83355	319.1
[M+Na-2H]-	917.79437	299.6
[M]+	896.81915	323.1
[M]-	896.82025	323.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

897.82698

322.2

[M+Na]+

919.80892

326.4

[M-H]-

895.81242

303.1

[M+NH4]+

914.85352

327.5

[M+K]+

935.78286

335.4

[M+H-H2O]+

879.81696

321.5

[M+HCOO]-

941.81790

320.6

[M+CH3COO]-

955.83355

319.1

[M+Na-2H]-

917.79437

299.6

[M]+

896.81915

323.1

[M]-

896.82025

323.1

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

1-vaccenoyl-2-homo-g-linolenoyl-3-stearyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe