PubChemLite - Tg(8:0/i-12:0/a-13:0)[rac] (C36H68O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)C

InChI

InChI=1S/C36H68O6/c1-6-8-9-14-21-26-34(37)40-29-33(42-36(39)28-23-18-12-10-15-19-24-31(3)4)30-41-35(38)27-22-17-13-11-16-20-25-32(5)7-2/h31-33H,6-30H2,1-5H3/t32?,33-/m0/s1

InChIKey

VEBXTEYDFGMURR-OBOZPERJSA-N

Compound name

[(2S)-2-(10-methylundecanoyloxy)-3-octanoyloxypropyl] 10-methyldodecanoate

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]+	597.50888	256.6
[M+Na]+	619.49082	263.8
[M-H]-	595.49432	248.9
[M+NH4]+	614.53542	266.8
[M+K]+	635.46476	266.4
[M+H-H2O]+	579.49886	260.0
[M+HCOO]-	641.49980	253.9
[M+CH3COO]-	655.51545	265.9
[M+Na-2H]-	617.47627	243.1
[M]+	596.50105	258.1
[M]-	596.50215	258.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.50888

256.6

[M+Na]+

619.49082

263.8

[M-H]-

595.49432

248.9

[M+NH4]+

614.53542

266.8

[M+K]+

635.46476

266.4

[M+H-H2O]+

579.49886

260.0

[M+HCOO]-

641.49980

253.9

[M+CH3COO]-

655.51545

265.9

[M+Na-2H]-

617.47627

243.1

[M]+

596.50105

258.1

[M]-

596.50215

258.1

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

Tg(8:0/i-12:0/a-13:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe