PubChemLite - Tg(20:0/13:0/17:0) (C53H102O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC

InChI

InChI=1S/C53H102O6/c1-4-7-10-13-16-19-22-24-26-27-28-30-32-35-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-33-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-34-31-29-25-23-20-17-14-11-8-5-2/h50H,4-49H2,1-3H3/t50-/m1/s1

InChIKey

AYJDAQNIFBHIKC-VCZQVZGSSA-N

Compound name

[(2R)-3-heptadecanoyloxy-2-tridecanoyloxypropyl] icosanoate

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	313.2
[M+Na]+	857.75686	316.5
[M-H]-	833.76036	296.1
[M+NH4]+	852.80146	320.0
[M+K]+	873.73080	324.9
[M+H-H2O]+	817.76490	313.6
[M+HCOO]-	879.76584	308.8
[M+CH3COO]-	893.78149	309.0
[M+Na-2H]-	855.74231	291.5
[M]+	834.76709	314.9
[M]-	834.76819	314.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

835.77492

313.2

[M+Na]+

857.75686

316.5

[M-H]-

833.76036

296.1

[M+NH4]+

852.80146

320.0

[M+K]+

873.73080

324.9

[M+H-H2O]+

817.76490

313.6

[M+HCOO]-

879.76584

308.8

[M+CH3COO]-

893.78149

309.0

[M+Na-2H]-

855.74231

291.5

[M]+

834.76709

314.9

[M]-

834.76819

314.9

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

Tg(20:0/13:0/17:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe