PubChemLite - 1-meadoyl-2-stearidonoyl-3-meadoyl-glycerol (C61H98O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OCC(OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC

InChI

InChI=1S/C61H98O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-40-37-32-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,25-29,32-36,40-45,58H,4-8,10-11,13-17,19-20,22-24,30-31,37-39,46-57H2,1-3H3/b12-9-,21-18-,28-25-,29-26-,32-27-,35-33-,36-34-,43-40-,44-41-,45-42-

InChIKey

RWPRLIYWRVDRSK-LLDHHOISSA-N

Compound name

[3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (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]+	927.74358	324.4
[M+Na]+	949.72552	326.9
[M+NH4]+	944.77012	326.5
[M+K]+	965.69946	330.6
[M-H]-	925.72902	311.4
[M+Na-2H]-	947.71097	320.0
[M]+	926.73575	322.6
[M]-	926.73685	322.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

927.74358

324.4

[M+Na]+

949.72552

326.9

[M+NH4]+

944.77012

326.5

[M+K]+

965.69946

330.6

[M-H]-

925.72902

311.4

[M+Na-2H]-

947.71097

320.0

[M]+

926.73575

322.6

[M]-

926.73685

322.6

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

1-meadoyl-2-stearidonoyl-3-meadoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe