PubChemLite - 1-pentadecanoyl-2-osbondoyl-3-g-linolenoyl-glycerol (C58H96O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C58H96O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-31-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-27,29-31,34,36-37,39,43,46,55H,4-15,18,21-24,28,32-33,35,38,40-42,44-45,47-54H2,1-3H3/b19-16-,20-17-,27-25-,30-29-,31-26-,37-34-,39-36-,46-43-/t55-/m0/s1

InChIKey

JEEBRKUFKNORMW-VGXXQCENSA-N

Compound name

[(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

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]+	889.72798	312.6
[M+Na]+	911.70992	320.0
[M-H]-	887.71342	300.3
[M+NH4]+	906.75452	321.9
[M+K]+	927.68386	326.7
[M+H-H2O]+	871.71796	313.0
[M+HCOO]-	933.71890	313.2
[M+CH3COO]-	947.73455	313.4
[M+Na-2H]-	909.69537	293.2
[M]+	888.72015	313.2
[M]-	888.72125	313.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

889.72798

312.6

[M+Na]+

911.70992

320.0

[M-H]-

887.71342

300.3

[M+NH4]+

906.75452

321.9

[M+K]+

927.68386

326.7

[M+H-H2O]+

871.71796

313.0

[M+HCOO]-

933.71890

313.2

[M+CH3COO]-

947.73455

313.4

[M+Na-2H]-

909.69537

293.2

[M]+

888.72015

313.2

[M]-

888.72125

313.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe