PubChemLite - 1-palmitoleoyl-2-stearyl-3-osbondoyl-glycerol (C59H104O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C59H104O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-35-38-41-44-47-50-53-59(61)64-56-57(55-63-58(60)52-49-46-43-40-37-34-24-21-18-15-12-9-6-3)62-54-51-48-45-42-39-36-33-28-26-23-20-17-14-11-8-5-2/h16,19,21,24-25,27,30-31,35,38,44,47,57H,4-15,17-18,20,22-23,26,28-29,32-34,36-37,39-43,45-46,48-56H2,1-3H3/b19-16-,24-21-,27-25-,31-30-,38-35-,47-44-/t57-/m0/s1

InChIKey

ZCHHHFAJKXRDSR-CCLYFNPKSA-N

Compound name

[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] (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]+	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-palmitoleoyl-2-stearyl-3-osbondoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe