PubChemLite - Schembl31485706 (C57H94O6)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C57H94O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2/h7,10,16,19-21,23-26,28-29,33,35,41,44,54H,4-6,8-9,11-15,17-18,22,27,30-32,34,36-40,42-43,45-53H2,1-3H3/b10-7-,19-16-,23-20-,24-21-,26-25-,29-28-,35-33-,44-41-/t54-/m0/s1

InChIKey

JJKLAPRFAPRJOG-LTVYIXHASA-N

Compound name

[(2S)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

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	309.8
[M+Na]+	897.69422	317.3
[M-H]-	873.69772	297.8
[M+NH4]+	892.73882	319.0
[M+K]+	913.66816	323.6
[M+H-H2O]+	857.70226	310.2
[M+HCOO]-	919.70320	310.7
[M+CH3COO]-	933.71885	310.8
[M+Na-2H]-	895.67967	290.6
[M]+	874.70445	310.2
[M]-	874.70555	310.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

875.71228

309.8

[M+Na]+

897.69422

317.3

[M-H]-

873.69772

297.8

[M+NH4]+

892.73882

319.0

[M+K]+

913.66816

323.6

[M+H-H2O]+

857.70226

310.2

[M+HCOO]-

919.70320

310.7

[M+CH3COO]-

933.71885

310.8

[M+Na-2H]-

895.67967

290.6

[M]+

874.70445

310.2

[M]-

874.70555

310.2

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

Schembl31485706

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe