PubChemLite - Chebi:184343 (C58H106O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C58H106O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-37-40-43-46-49-52-58(60)63-56(55-62-57(59)51-48-45-42-39-36-24-21-18-15-12-9-6-3)54-61-53-50-47-44-41-38-35-33-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,30-31,34,37,56H,4-15,17-18,20-24,26,28-29,32-33,35-36,38-55H2,1-3H3/b19-16-,27-25-,31-30-,37-34-/t56-/m1/s1

InChIKey

IEYUWTSKPUBHDM-VCYUSANISA-N

Compound name

[(2R)-1-octadecoxy-3-pentadecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

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]+	883.81128	319.3
[M+Na]+	905.79322	323.6
[M-H]-	881.79672	300.6
[M+NH4]+	900.83782	324.6
[M+K]+	921.76716	332.3
[M+H-H2O]+	865.80126	318.7
[M+HCOO]-	927.80220	318.1
[M+CH3COO]-	941.81785	316.6
[M+Na-2H]-	903.77867	297.1
[M]+	882.80345	320.1
[M]-	882.80455	320.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

883.81128

319.3

[M+Na]+

905.79322

323.6

[M-H]-

881.79672

300.6

[M+NH4]+

900.83782

324.6

[M+K]+

921.76716

332.3

[M+H-H2O]+

865.80126

318.7

[M+HCOO]-

927.80220

318.1

[M+CH3COO]-

941.81785

316.6

[M+Na-2H]-

903.77867

297.1

[M]+

882.80345

320.1

[M]-

882.80455

320.1

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

Chebi:184343

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe