PubChemLite - 1-myristoleoyl-2-a-linolenoyl-3-myristoleoyl-glycerol (C49H84O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C49H84O6/c1-4-7-10-13-16-19-22-23-24-25-28-31-34-37-40-43-49(52)55-46(44-53-47(50)41-38-35-32-29-26-20-17-14-11-8-5-2)45-54-48(51)42-39-36-33-30-27-21-18-15-12-9-6-3/h7,10,14-19,23-24,46H,4-6,8-9,11-13,20-22,25-45H2,1-3H3/b10-7-,17-14-,18-15-,19-16-,24-23-

InChIKey

BMRKBPZCISOCNZ-JIPXGMEESA-N

Compound name

1,3-bis[[(Z)-tetradec-9-enoyl]oxy]propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-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]+	769.63408	294.8
[M+Na]+	791.61602	296.2
[M+NH4]+	786.66062	297.0
[M+K]+	807.58996	298.4
[M-H]-	767.61952	281.7
[M+Na-2H]-	789.60147	292.1
[M]+	768.62625	292.3
[M]-	768.62735	292.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

769.63408

294.8

[M+Na]+

791.61602

296.2

[M+NH4]+

786.66062

297.0

[M+K]+

807.58996

298.4

[M-H]-

767.61952

281.7

[M+Na-2H]-

789.60147

292.1

[M]+

768.62625

292.3

[M]-

768.62735

292.3

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

1-myristoleoyl-2-a-linolenoyl-3-myristoleoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe