PubChemLite - 1-pentadecanoyl-2-stearyl-3-meadoyl-glycerol (C56H104O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC

InChI

InChI=1S/C56H104O5/c1-4-7-10-13-16-19-22-25-27-29-30-32-35-38-41-44-47-50-56(58)61-53-54(52-60-55(57)49-46-43-40-37-34-24-21-18-15-12-9-6-3)59-51-48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h25,27,30,32,38,41,54H,4-24,26,28-29,31,33-37,39-40,42-53H2,1-3H3/b27-25-,32-30-,41-38-/t54-/m0/s1

InChIKey

AKBDOUIDLIXAPH-LZWIKYMTSA-N

Compound name

[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-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]+	857.79568	315.5
[M+Na]+	879.77762	319.5
[M-H]-	855.78112	296.7
[M+NH4]+	874.82222	320.5
[M+K]+	895.75156	327.8
[M+H-H2O]+	839.78566	315.0
[M+HCOO]-	901.78660	314.1
[M+CH3COO]-	915.80225	312.7
[M+Na-2H]-	877.76307	293.5
[M]+	856.78785	316.3
[M]-	856.78895	316.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

857.79568

315.5

[M+Na]+

879.77762

319.5

[M-H]-

855.78112

296.7

[M+NH4]+

874.82222

320.5

[M+K]+

895.75156

327.8

[M+H-H2O]+

839.78566

315.0

[M+HCOO]-

901.78660

314.1

[M+CH3COO]-

915.80225

312.7

[M+Na-2H]-

877.76307

293.5

[M]+

856.78785

316.3

[M]-

856.78895

316.3

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

1-pentadecanoyl-2-stearyl-3-meadoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe