PubChemLite - Schembl29934368 (C58H104O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C58H104O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-37-40-43-46-49-52-58(60)63-55-56(54-62-57(59)51-48-45-42-39-36-24-21-18-15-12-9-6-3)61-53-50-47-44-41-38-35-33-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,30-31,34,37,43,46,56H,4-15,17-18,20-24,26,28-29,32-33,35-36,38-42,44-45,47-55H2,1-3H3/b19-16-,27-25-,31-30-,37-34-,46-43-/t56-/m0/s1

InChIKey

IZZRAXDYXSIOLT-QEIFABEVSA-N

Compound name

[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

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]+	881.79568	317.3
[M+Na]+	903.77762	322.2
[M-H]-	879.78112	299.4
[M+NH4]+	898.82222	322.8
[M+K]+	919.75156	330.4
[M+H-H2O]+	863.78566	316.7
[M+HCOO]-	925.78660	316.9
[M+CH3COO]-	939.80225	315.6
[M+Na-2H]-	901.76307	295.6
[M]+	880.78785	317.9
[M]-	880.78895	317.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

881.79568

317.3

[M+Na]+

903.77762

322.2

[M-H]-

879.78112

299.4

[M+NH4]+

898.82222

322.8

[M+K]+

919.75156

330.4

[M+H-H2O]+

863.78566

316.7

[M+HCOO]-

925.78660

316.9

[M+CH3COO]-

939.80225

315.6

[M+Na-2H]-

901.76307

295.6

[M]+

880.78785

317.9

[M]-

880.78895

317.9

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

Schembl29934368

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe