Tg(i-21:0/a-13:0/i-12:0)[rac] (C49H94O6)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)C

InChI

InChI=1S/C49H94O6/c1-7-45(6)37-31-25-20-22-28-34-40-49(52)55-46(42-54-48(51)39-33-27-21-19-24-30-36-44(4)5)41-53-47(50)38-32-26-18-16-14-12-10-8-9-11-13-15-17-23-29-35-43(2)3/h43-46H,7-42H2,1-6H3/t45?,46-/m0/s1

InChIKey

RJGAHVAPTKGUOE-RIVVNBGWSA-N

Compound name

[(2S)-2-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 19-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]+	779.712276	298.3
[M+Na]+	801.694218	303.9
[M-H]-	777.697724	287.4
[M+NH4]+	796.738823	310.0
[M+K]+	817.668158	312.3
[M+H-H2O]+	761.702260	300.9
[M+HCOO]-	823.703201	288.2
[M+CH3COO]-	837.718851	300.6
[M+Na-2H]-	799.679666	280.3
[M]+	778.70445142	300.5
[M]-	778.70554858	300.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

779.712276

298.3

[M+Na]+

801.694218

303.9

[M-H]-

777.697724

287.4

[M+NH4]+

796.738823

310.0

[M+K]+

817.668158

312.3

[M+H-H2O]+

761.702260

300.9

[M+HCOO]-

823.703201

288.2

[M+CH3COO]-

837.718851

300.6

[M+Na-2H]-

799.679666

280.3

[M]+

778.70445142

300.5

[M]-

778.70554858

300.5

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

Tg(i-21:0/a-13:0/i-12:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe