PubChemLite - Tg(20:0/12:0/17:0) (C52H100O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C52H100O6/c1-4-7-10-13-16-19-21-23-25-26-27-29-31-34-36-39-42-45-51(54)57-48-49(58-52(55)46-43-40-37-32-18-15-12-9-6-3)47-56-50(53)44-41-38-35-33-30-28-24-22-20-17-14-11-8-5-2/h49H,4-48H2,1-3H3/t49-/m1/s1

InChIKey

QBFSOYGCTYYWMI-ANFMRNGASA-N

Compound name

[(2R)-2-dodecanoyloxy-3-heptadecanoyloxypropyl] 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]+	821.75928	310.1
[M+Na]+	843.74122	313.6
[M-H]-	819.74472	293.4
[M+NH4]+	838.78582	316.9
[M+K]+	859.71516	321.6
[M+H-H2O]+	803.74926	310.6
[M+HCOO]-	865.75020	306.0
[M+CH3COO]-	879.76585	306.5
[M+Na-2H]-	841.72667	288.8
[M]+	820.75145	311.7
[M]-	820.75255	311.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

821.75928

310.1

[M+Na]+

843.74122

313.6

[M-H]-

819.74472

293.4

[M+NH4]+

838.78582

316.9

[M+K]+

859.71516

321.6

[M+H-H2O]+

803.74926

310.6

[M+HCOO]-

865.75020

306.0

[M+CH3COO]-

879.76585

306.5

[M+Na-2H]-

841.72667

288.8

[M]+

820.75145

311.7

[M]-

820.75255

311.7

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

Tg(20:0/12:0/17:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe