PubChemLite - Schembl31493251 (C57H110O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCC

InChI

InChI=1S/C57H110O5/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-33-36-38-41-44-47-50-56(58)61-54-55(62-57(59)51-48-45-42-39-35-21-18-15-12-9-6-3)53-60-52-49-46-43-40-37-34-32-27-25-23-20-17-14-11-8-5-2/h24,26,55H,4-23,25,27-54H2,1-3H3/b26-24-/t55-/m1/s1

InChIKey

NUXBWTCPUJBEJP-NQFDQYIDSA-N

Compound name

[(2R)-3-octadecoxy-2-tetradecanoyloxypropyl] (Z)-docos-13-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]+	875.84258	323.0
[M+Na]+	897.82452	325.6
[M-H]-	873.82802	302.2
[M+NH4]+	892.86912	327.3
[M+K]+	913.79846	335.3
[M+H-H2O]+	857.83256	322.3
[M+HCOO]-	919.83350	319.6
[M+CH3COO]-	933.84915	317.1
[M+Na-2H]-	895.80997	299.5
[M]+	874.83475	324.3
[M]-	874.83585	324.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

875.84258

323.0

[M+Na]+

897.82452

325.6

[M-H]-

873.82802

302.2

[M+NH4]+

892.86912

327.3

[M+K]+

913.79846

335.3

[M+H-H2O]+

857.83256

322.3

[M+HCOO]-

919.83350

319.6

[M+CH3COO]-

933.84915

317.1

[M+Na-2H]-

895.80997

299.5

[M]+

874.83475

324.3

[M]-

874.83585

324.3

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

Schembl31493251

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe