PubChemLite - 1-eicsoatetraenoyl-2-linoleoyl-3-stearyl-glycerol (C59H104O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C59H104O5/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-58(60)63-56-57(55-62-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)64-59(61)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3/h7,10,16,18-19,21,25,27-28,31-32,34,57H,4-6,8-9,11-15,17,20,22-24,26,29-30,33,35-56H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,31-27-,34-32-/t57-/m1/s1

InChIKey

XTOABKBEEAJCFC-ACTPSJGDSA-N

Compound name

[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecoxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

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]+	893.79568	318.2
[M+Na]+	915.77762	323.6
[M-H]-	891.78112	300.8
[M+NH4]+	910.82222	324.1
[M+K]+	931.75156	331.7
[M+H-H2O]+	875.78566	317.6
[M+HCOO]-	937.78660	318.4
[M+CH3COO]-	951.80225	317.1
[M+Na-2H]-	913.76307	296.7
[M]+	892.78785	318.7
[M]-	892.78895	318.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

893.79568

318.2

[M+Na]+

915.77762

323.6

[M-H]-

891.78112

300.8

[M+NH4]+

910.82222

324.1

[M+K]+

931.75156

331.7

[M+H-H2O]+

875.78566

317.6

[M+HCOO]-

937.78660

318.4

[M+CH3COO]-

951.80225

317.1

[M+Na-2H]-

913.76307

296.7

[M]+

892.78785

318.7

[M]-

892.78895

318.7

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

1-eicsoatetraenoyl-2-linoleoyl-3-stearyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe