PubChemLite - Tg(a-21:0/8:0/i-21:0)[rac] (C53H102O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCC(C)CC

InChI

InChI=1S/C53H102O6/c1-6-8-9-31-40-45-53(56)59-50(46-57-51(54)43-38-34-29-25-21-17-12-10-11-15-19-23-27-32-36-41-48(3)4)47-58-52(55)44-39-35-30-26-22-18-14-13-16-20-24-28-33-37-42-49(5)7-2/h48-50H,6-47H2,1-5H3/t49?,50-/m1/s1

InChIKey

SGIGFFUPCNSDRR-RXFWMZJNSA-N

Compound name

[(2R)-3-(19-methylicosanoyloxy)-2-octanoyloxypropyl] 18-methylicosanoate

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]+	835.77492	311.6
[M+Na]+	857.75686	316.0
[M-H]-	833.76036	297.6
[M+NH4]+	852.80146	321.6
[M+K]+	873.73080	325.4
[M+H-H2O]+	817.76490	313.2
[M+HCOO]-	879.76584	302.4
[M+CH3COO]-	893.78149	310.0
[M+Na-2H]-	855.74231	291.3
[M]+	834.76709	313.9
[M]-	834.76819	313.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

835.77492

311.6

[M+Na]+

857.75686

316.0

[M-H]-

833.76036

297.6

[M+NH4]+

852.80146

321.6

[M+K]+

873.73080

325.4

[M+H-H2O]+

817.76490

313.2

[M+HCOO]-

879.76584

302.4

[M+CH3COO]-

893.78149

310.0

[M+Na-2H]-

855.74231

291.3

[M]+

834.76709

313.9

[M]-

834.76819

313.9

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

Tg(a-21:0/8:0/i-21:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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