PubChemLite - 1-a-linolenoyl-2-myristoleoyl-3-a-linolenoyl-glycerol (C53H88O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C53H88O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,15-20,24-27,50H,4-6,9,12-14,21-23,28-49H2,1-3H3/b10-7-,11-8-,18-15-,19-16-,20-17-,26-24-,27-25-

InChIKey

NRWLLTKMJWBRQM-VXBVHLJWSA-N

Compound name

[3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (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]+	821.66538	304.0
[M+Na]+	843.64732	306.0
[M+NH4]+	838.69192	306.2
[M+K]+	859.62126	308.6
[M-H]-	819.65082	291.2
[M+Na-2H]-	841.63277	300.9
[M]+	820.65755	301.9
[M]-	820.65865	301.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

821.66538

304.0

[M+Na]+

843.64732

306.0

[M+NH4]+

838.69192

306.2

[M+K]+

859.62126

308.6

[M-H]-

819.65082

291.2

[M+Na-2H]-

841.63277

300.9

[M]+

820.65755

301.9

[M]-

820.65865

301.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe