PubChemLite - 1-myristoleoyl-2-eicosenoyl-3-meadoyl-glycerol (C57H100O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC

InChI

InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h15,18,24-27,30,32,38,41,54H,4-14,16-17,19-23,28-29,31,33-37,39-40,42-53H2,1-3H3/b18-15-,26-24-,27-25-,32-30-,41-38-/t54-/m0/s1

InChIKey

DHQUEWMLMFUPTL-YSSJDGIJSA-N

Compound name

[(2S)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate

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]+	881.75928	320.8
[M+Na]+	903.74122	321.5
[M+NH4]+	898.78582	322.8
[M+K]+	919.71516	325.1
[M-H]-	879.74472	305.1
[M+Na-2H]-	901.72667	315.6
[M]+	880.75145	317.8
[M]-	880.75255	317.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

881.75928

320.8

[M+Na]+

903.74122

321.5

[M+NH4]+

898.78582

322.8

[M+K]+

919.71516

325.1

[M-H]-

879.74472

305.1

[M+Na-2H]-

901.72667

315.6

[M]+

880.75145

317.8

[M]-

880.75255

317.8

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

1-myristoleoyl-2-eicosenoyl-3-meadoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe