PubChemLite - 1-oleoyl-2-pentadecanoyl-3-g-linolenoyl-glycerol (C54H96O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C54H96O6/c1-4-7-10-13-16-19-22-25-27-29-32-34-37-40-43-46-52(55)58-49-51(60-54(57)48-45-42-39-36-31-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-33-30-28-26-23-20-17-14-11-8-5-2/h16,19,25-28,32,34,51H,4-15,17-18,20-24,29-31,33,35-50H2,1-3H3/b19-16-,27-25-,28-26-,34-32-/t51-/m1/s1

InChIKey

RSWPVBGNLKPZPM-OLMTVZARSA-N

Compound name

[(2S)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-pentadecanoyloxypropyl] (Z)-octadec-9-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]+	841.72798	313.1
[M+Na]+	863.70992	313.6
[M+NH4]+	858.75452	315.3
[M+K]+	879.68386	316.8
[M-H]-	839.71342	297.6
[M+Na-2H]-	861.69537	308.4
[M]+	840.72015	310.0
[M]-	840.72125	310.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

841.72798

313.1

[M+Na]+

863.70992

313.6

[M+NH4]+

858.75452

315.3

[M+K]+

879.68386

316.8

[M-H]-

839.71342

297.6

[M+Na-2H]-

861.69537

308.4

[M]+

840.72015

310.0

[M]-

840.72125

310.0

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

1-oleoyl-2-pentadecanoyl-3-g-linolenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe