PubChemLite - Tg(a-21:0/12:0/8:0)[rac] (C44H84O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC(C)CC

InChI

InChI=1S/C44H84O6/c1-5-8-10-12-13-20-25-29-33-37-44(47)50-41(38-48-42(45)35-31-26-11-9-6-2)39-49-43(46)36-32-28-24-22-19-17-15-14-16-18-21-23-27-30-34-40(4)7-3/h40-41H,5-39H2,1-4H3/t40?,41-/m1/s1

InChIKey

KHRSTNXUXAGNCC-PUOOBJKZSA-N

Compound name

[(2R)-2-dodecanoyloxy-3-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]+	709.63408	284.1
[M+Na]+	731.61602	289.4
[M-H]-	707.61952	271.8
[M+NH4]+	726.66062	292.5
[M+K]+	747.58996	294.7
[M+H-H2O]+	691.62406	285.9
[M+HCOO]-	753.62500	280.6
[M+CH3COO]-	767.64065	286.6
[M+Na-2H]-	729.60147	266.5
[M]+	708.62625	285.4
[M]-	708.62735	285.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

709.63408

284.1

[M+Na]+

731.61602

289.4

[M-H]-

707.61952

271.8

[M+NH4]+

726.66062

292.5

[M+K]+

747.58996

294.7

[M+H-H2O]+

691.62406

285.9

[M+HCOO]-

753.62500

280.6

[M+CH3COO]-

767.64065

286.6

[M+Na-2H]-

729.60147

266.5

[M]+

708.62625

285.4

[M]-

708.62735

285.4

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

Tg(a-21:0/12:0/8:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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