PubChemLite - 1-vaccenoyl-2-stearyl-3-oleoyl-glycerol (C57H108O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C57H108O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-55(53-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h20,23,27,30,55H,4-19,21-22,24-26,28-29,31-54H2,1-3H3/b23-20-,30-27-/t55-/m0/s1

InChIKey

JILPSZVSUHVMCC-JPPDZLAKSA-N

Compound name

[(2S)-3-[(Z)-octadec-11-enoyl]oxy-2-octadecoxypropyl] (Z)-octadec-9-enoate

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]+	873.82698	320.7
[M+Na]+	895.80892	323.9
[M-H]-	871.81242	300.7
[M+NH4]+	890.85352	325.3
[M+K]+	911.78286	333.1
[M+H-H2O]+	855.81696	320.0
[M+HCOO]-	917.81790	318.1
[M+CH3COO]-	931.83355	316.1
[M+Na-2H]-	893.79437	297.8
[M]+	872.81915	321.8
[M]-	872.82025	321.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

873.82698

320.7

[M+Na]+

895.80892

323.9

[M-H]-

871.81242

300.7

[M+NH4]+

890.85352

325.3

[M+K]+

911.78286

333.1

[M+H-H2O]+

855.81696

320.0

[M+HCOO]-

917.81790

318.1

[M+CH3COO]-

931.83355

316.1

[M+Na-2H]-

893.79437

297.8

[M]+

872.81915

321.8

[M]-

872.82025

321.8

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

1-vaccenoyl-2-stearyl-3-oleoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe