PubChemLite - Schembl29934749 (C57H102O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C57H102O5/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-33-36-39-42-45-48-51-57(59)62-54-55(53-61-56(58)50-47-44-41-38-35-21-18-15-12-9-6-3)60-52-49-46-43-40-37-34-32-27-25-23-20-17-14-11-8-5-2/h16,19,24,26,29-30,33,36,42,45,55H,4-15,17-18,20-23,25,27-28,31-32,34-35,37-41,43-44,46-54H2,1-3H3/b19-16-,26-24-,30-29-,36-33-,45-42-/t55-/m0/s1

InChIKey

DHPCZZMWIIRYJJ-JZMVMTFHSA-N

Compound name

[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] (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]+	867.77998	314.4
[M+Na]+	889.76192	319.4
[M-H]-	865.76542	296.8
[M+NH4]+	884.80652	319.9
[M+K]+	905.73586	327.2
[M+H-H2O]+	849.76996	313.8
[M+HCOO]-	911.77090	314.3
[M+CH3COO]-	925.78655	313.1
[M+Na-2H]-	887.74737	293.0
[M]+	866.77215	314.9
[M]-	866.77325	314.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

867.77998

314.4

[M+Na]+

889.76192

319.4

[M-H]-

865.76542

296.8

[M+NH4]+

884.80652

319.9

[M+K]+

905.73586

327.2

[M+H-H2O]+

849.76996

313.8

[M+HCOO]-

911.77090

314.3

[M+CH3COO]-

925.78655

313.1

[M+Na-2H]-

887.74737

293.0

[M]+

866.77215

314.9

[M]-

866.77325

314.9

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

Schembl29934749

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe