PubChemLite - Schembl31493384 (C53H102O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C53H102O5/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-48-56-51(49-57-52(54)46-43-40-37-34-31-21-18-15-12-9-6-3)50-58-53(55)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h20,23,51H,4-19,21-22,24-50H2,1-3H3/b23-20-/t51-/m0/s1

InChIKey

PJYGHEPOTYTZAG-KMIVGPLPSA-N

Compound name

[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] (Z)-octadec-11-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]+	819.77998	310.9
[M+Na]+	841.76192	314.2
[M-H]-	817.76542	291.6
[M+NH4]+	836.80652	315.3
[M+K]+	857.73586	322.2
[M+H-H2O]+	801.76996	310.5
[M+HCOO]-	863.77090	308.9
[M+CH3COO]-	877.78655	307.2
[M+Na-2H]-	839.74737	288.9
[M]+	818.77215	311.9
[M]-	818.77325	311.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

819.77998

310.9

[M+Na]+

841.76192

314.2

[M-H]-

817.76542

291.6

[M+NH4]+

836.80652

315.3

[M+K]+

857.73586

322.2

[M+H-H2O]+

801.76996

310.5

[M+HCOO]-

863.77090

308.9

[M+CH3COO]-

877.78655

307.2

[M+Na-2H]-

839.74737

288.9

[M]+

818.77215

311.9

[M]-

818.77325

311.9

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

Schembl31493384

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe