PubChemLite - 1-myristoyl-2-stearyl-3-stearoyl-glycerol (C53H104O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C53H104O5/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-48-56-51(49-57-52(54)46-43-40-37-34-31-21-18-15-12-9-6-3)50-58-53(55)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h51H,4-50H2,1-3H3/t51-/m0/s1

InChIKey

XVRGJHPPXOKHMZ-XHIZWQFQSA-N

Compound name

[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] octadecanoate

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]+	821.79568	313.3
[M+Na]+	843.77762	316.0
[M-H]-	819.78112	293.1
[M+NH4]+	838.82222	317.3
[M+K]+	859.75156	324.4
[M+H-H2O]+	803.78566	312.9
[M+HCOO]-	865.78660	310.4
[M+CH3COO]-	879.80225	308.2
[M+Na-2H]-	841.76307	290.7
[M]+	820.78785	314.5
[M]-	820.78895	314.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

821.79568

313.3

[M+Na]+

843.77762

316.0

[M-H]-

819.78112

293.1

[M+NH4]+

838.82222

317.3

[M+K]+

859.75156

324.4

[M+H-H2O]+

803.78566

312.9

[M+HCOO]-

865.78660

310.4

[M+CH3COO]-

879.80225

308.2

[M+Na-2H]-

841.76307

290.7

[M]+

820.78785

314.5

[M]-

820.78895

314.5

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

1-myristoyl-2-stearyl-3-stearoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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