PubChemLite - Tg(i-13:0/i-13:0/a-15:0)[rac] (C44H84O6)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C

InChI

InChI=1S/C44H84O6/c1-7-40(6)32-26-20-14-8-9-15-21-27-33-42(45)48-36-41(50-44(47)35-29-23-17-11-13-19-25-31-39(4)5)37-49-43(46)34-28-22-16-10-12-18-24-30-38(2)3/h38-41H,7-37H2,1-6H3/t40?,41-/m1/s1

InChIKey

GTLPVPYLKABEJP-PUOOBJKZSA-N

Compound name

[(2R)-2,3-bis(11-methyldodecanoyloxy)propyl] 12-methyltetradecanoate

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	290.8
[M+Na]+	731.61602	290.3
[M+NH4]+	726.66062	295.8
[M+K]+	747.58996	292.3
[M-H]-	707.61952	279.2
[M+Na-2H]-	729.60147	288.4
[M]+	708.62625	288.4
[M]-	708.62735	288.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

709.63408

290.8

[M+Na]+

731.61602

290.3

[M+NH4]+

726.66062

295.8

[M+K]+

747.58996

292.3

[M-H]-

707.61952

279.2

[M+Na-2H]-

729.60147

288.4

[M]+

708.62625

288.4

[M]-

708.62735

288.4

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

Tg(i-13:0/i-13:0/a-15:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe