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

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C49H94O6/c1-7-44(5)36-30-24-17-15-13-11-9-10-12-14-16-18-28-34-40-49(52)55-46(41-53-47(50)38-32-26-21-19-23-29-35-43(3)4)42-54-48(51)39-33-27-22-20-25-31-37-45(6)8-2/h43-46H,7-42H2,1-6H3/t44?,45?,46-/m0/s1

InChIKey

JFICCXVQYAODBT-DZJLPJKCSA-N

Compound name

[(2S)-1-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 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]+	779.71228	298.3
[M+Na]+	801.69422	303.9
[M-H]-	777.69772	287.4
[M+NH4]+	796.73882	310.0
[M+K]+	817.66816	312.3
[M+H-H2O]+	761.70226	300.9
[M+HCOO]-	823.70320	288.2
[M+CH3COO]-	837.71885	300.6
[M+Na-2H]-	799.67967	280.3
[M]+	778.70445	300.5
[M]-	778.70555	300.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

779.71228

298.3

[M+Na]+

801.69422

303.9

[M-H]-

777.69772

287.4

[M+NH4]+

796.73882

310.0

[M+K]+

817.66816

312.3

[M+H-H2O]+

761.70226

300.9

[M+HCOO]-

823.70320

288.2

[M+CH3COO]-

837.71885

300.6

[M+Na-2H]-

799.67967

280.3

[M]+

778.70445

300.5

[M]-

778.70555

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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