PubChemLite - Chebi:143983 (C57H94O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C57H94O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-34-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h16-17,19-20,24-27,30-33,37-38,40-41,54H,4-15,18,21-23,28-29,34-36,39,42-53H2,1-3H3/b19-16-,20-17-,26-24-,27-25-,32-30-,33-31-,40-37-,41-38-

InChIKey

DVRTXZUHGFUXSB-RJHNFHBASA-N

Compound name

[3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-tetradecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-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]+	875.71228	315.2
[M+Na]+	897.69422	317.2
[M+NH4]+	892.73882	317.3
[M+K]+	913.66816	320.4
[M-H]-	873.69772	301.9
[M+Na-2H]-	895.67967	311.2
[M]+	874.70445	313.1
[M]-	874.70555	313.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

875.71228

315.2

[M+Na]+

897.69422

317.2

[M+NH4]+

892.73882

317.3

[M+K]+

913.66816

320.4

[M-H]-

873.69772

301.9

[M+Na-2H]-

895.67967

311.2

[M]+

874.70445

313.1

[M]-

874.70555

313.1

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

Chebi:143983

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe