PubChemLite - Tg(a-25:0/i-12:0/i-13:0)[rac] (C53H102O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C53H102O6/c1-7-49(6)41-35-29-22-18-16-14-12-10-8-9-11-13-15-17-19-23-30-36-42-51(54)57-45-50(59-53(56)44-38-32-26-25-28-34-40-48(4)5)46-58-52(55)43-37-31-24-20-21-27-33-39-47(2)3/h47-50H,7-46H2,1-6H3/t49?,50-/m0/s1

InChIKey

XIBWBVCQSKJZMF-GOOVXGPGSA-N

Compound name

[(2S)-3-(11-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 22-methyltetracosanoate

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]+	835.77492	310.6
[M+Na]+	857.75686	315.5
[M-H]-	833.76036	298.2
[M+NH4]+	852.80146	322.3
[M+K]+	873.73080	325.5
[M+H-H2O]+	817.76490	312.9
[M+HCOO]-	879.76584	299.1
[M+CH3COO]-	893.78149	310.5
[M+Na-2H]-	855.74231	291.1
[M]+	834.76709	313.2
[M]-	834.76819	313.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

835.77492

310.6

[M+Na]+

857.75686

315.5

[M-H]-

833.76036

298.2

[M+NH4]+

852.80146

322.3

[M+K]+

873.73080

325.5

[M+H-H2O]+

817.76490

312.9

[M+HCOO]-

879.76584

299.1

[M+CH3COO]-

893.78149

310.5

[M+Na-2H]-

855.74231

291.1

[M]+

834.76709

313.2

[M]-

834.76819

313.2

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

Tg(a-25:0/i-12:0/i-13:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe