PubChemLite - Schembl30525158 (C56H98O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C56H98O6/c1-4-7-10-13-16-19-22-25-27-28-30-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h17,20,25-27,29-31,37,40,53H,4-16,18-19,21-24,28,32-36,38-39,41-52H2,1-3H3/b20-17-,27-25-,29-26-,31-30-,40-37-/t53-/m0/s1

InChIKey

MNOQBHNDUSFENV-CFQUYVBXSA-N

Compound name

[(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

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]+	867.74358	311.9
[M+Na]+	889.72552	317.8
[M-H]-	865.72902	297.8
[M+NH4]+	884.77012	320.2
[M+K]+	905.69946	325.1
[M+H-H2O]+	849.73356	312.3
[M+HCOO]-	911.73450	310.7
[M+CH3COO]-	925.75015	311.4
[M+Na-2H]-	887.71097	291.7
[M]+	866.73575	312.9
[M]-	866.73685	312.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

867.74358

311.9

[M+Na]+

889.72552

317.8

[M-H]-

865.72902

297.8

[M+NH4]+

884.77012

320.2

[M+K]+

905.69946

325.1

[M+H-H2O]+

849.73356

312.3

[M+HCOO]-

911.73450

310.7

[M+CH3COO]-

925.75015

311.4

[M+Na-2H]-

887.71097

291.7

[M]+

866.73575

312.9

[M]-

866.73685

312.9

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

Schembl30525158

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe