PubChemLite - 1-meadoyl-2-myristoyl-3-meadoyl-glycerol (C57H98O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C57H98O6/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/h24-27,30-33,37-38,40-41,54H,4-23,28-29,34-36,39,42-53H2,1-3H3/b26-24-,27-25-,32-30-,33-31-,40-37-,41-38-

InChIKey

IOTHCLRVCXLKHX-BWMDCHBASA-N

Compound name

[3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-2-tetradecanoyloxypropyl] (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]+	879.74358	318.9
[M+Na]+	901.72552	320.1
[M+NH4]+	896.77012	321.0
[M+K]+	917.69946	323.6
[M-H]-	877.72902	304.1
[M+Na-2H]-	899.71097	314.1
[M]+	878.73575	316.2
[M]-	878.73685	316.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

879.74358

318.9

[M+Na]+

901.72552

320.1

[M+NH4]+

896.77012

321.0

[M+K]+

917.69946

323.6

[M-H]-

877.72902

304.1

[M+Na-2H]-

899.71097

314.1

[M]+

878.73575

316.2

[M]-

878.73685

316.2

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

1-meadoyl-2-myristoyl-3-meadoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe