PubChemLite - 1-pentadecanoyl-2-stearyl-3-eicosenoyl-glycerol (C56H108O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C56H108O5/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/h25,27,54H,4-24,26,28-53H2,1-3H3/b27-25-/t54-/m0/s1

InChIKey

IXCDWUOLWZCDOT-SEDDCBKKSA-N

Compound name

[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (Z)-icos-11-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]+	861.82698	320.0
[M+Na]+	883.80892	322.8
[M-H]-	859.81242	299.6
[M+NH4]+	878.85352	324.4
[M+K]+	899.78286	332.0
[M+H-H2O]+	843.81696	319.4
[M+HCOO]-	905.81790	316.9
[M+CH3COO]-	919.83355	314.7
[M+Na-2H]-	881.79437	296.9
[M]+	860.81915	321.2
[M]-	860.82025	321.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

861.82698

320.0

[M+Na]+

883.80892

322.8

[M-H]-

859.81242

299.6

[M+NH4]+

878.85352

324.4

[M+K]+

899.78286

332.0

[M+H-H2O]+

843.81696

319.4

[M+HCOO]-

905.81790

316.9

[M+CH3COO]-

919.83355

314.7

[M+Na-2H]-

881.79437

296.9

[M]+

860.81915

321.2

[M]-

860.82025

321.2

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

1-pentadecanoyl-2-stearyl-3-eicosenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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