Tg(a-21:0/i-14:0/a-15:0)[rac] (C53H102O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C53H102O6/c1-7-48(5)40-34-28-22-15-13-11-9-10-12-14-16-24-30-36-42-51(54)57-45-50(59-53(56)44-38-32-26-19-17-21-27-33-39-47(3)4)46-58-52(55)43-37-31-25-20-18-23-29-35-41-49(6)8-2/h47-50H,7-46H2,1-6H3/t48?,49?,50-/m0/s1

InChIKey

OSDQOCZTQYEVMT-ZABJOTOOSA-N

Compound name

[(2S)-3-(12-methyltetradecanoyloxy)-2-(12-methyltridecanoyloxy)propyl] 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]+	835.774916	310.6
[M+Na]+	857.756858	315.5
[M-H]-	833.760364	298.2
[M+NH4]+	852.801463	322.3
[M+K]+	873.730798	325.5
[M+H-H2O]+	817.764900	312.9
[M+HCOO]-	879.765841	299.1
[M+CH3COO]-	893.781491	310.5
[M+Na-2H]-	855.742306	291.1
[M]+	834.76709142	313.2
[M]-	834.76818858	313.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

835.774916

310.6

[M+Na]+

857.756858

315.5

[M-H]-

833.760364

298.2

[M+NH4]+

852.801463

322.3

[M+K]+

873.730798

325.5

[M+H-H2O]+

817.764900

312.9

[M+HCOO]-

879.765841

299.1

[M+CH3COO]-

893.781491

310.5

[M+Na-2H]-

855.742306

291.1

[M]+

834.76709142

313.2

[M]-

834.76818858

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-21:0/i-14:0/a-15:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe