PubChemLite - Schembl31493269 (C54H102O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C54H102O5/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-57-52(50-58-53(55)47-44-41-38-35-32-24-21-18-15-12-9-6-3)51-59-54(56)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h17,20,26,28,52H,4-16,18-19,21-25,27,29-51H2,1-3H3/b20-17-,28-26-/t52-/m0/s1

InChIKey

WWTOZVKHNWRFKL-BEGHFLLBSA-N

Compound name

[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (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]+	831.77998	311.7
[M+Na]+	853.76192	315.4
[M-H]-	829.76542	292.8
[M+NH4]+	848.80652	316.3
[M+K]+	869.73586	323.4
[M+H-H2O]+	813.76996	311.3
[M+HCOO]-	875.77090	310.2
[M+CH3COO]-	889.78655	308.7
[M+Na-2H]-	851.74737	289.9
[M]+	830.77215	312.5
[M]-	830.77325	312.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

831.77998

311.7

[M+Na]+

853.76192

315.4

[M-H]-

829.76542

292.8

[M+NH4]+

848.80652

316.3

[M+K]+

869.73586

323.4

[M+H-H2O]+

813.76996

311.3

[M+HCOO]-

875.77090

310.2

[M+CH3COO]-

889.78655

308.7

[M+Na-2H]-

851.74737

289.9

[M]+

830.77215

312.5

[M]-

830.77325

312.5

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

Schembl31493269

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe