Tg(21:0/i-16:0/a-13:0)[rac] (C53H102O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C53H102O6/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-33-38-43-51(54)57-46-50(47-58-52(55)44-39-34-30-29-32-37-42-49(5)7-2)59-53(56)45-40-35-28-25-22-21-23-26-31-36-41-48(3)4/h48-50H,6-47H2,1-5H3/t49?,50-/m0/s1

InChIKey

TVXDRQLJTWHFJC-GOOVXGPGSA-N

Compound name

[(2S)-3-(10-methyldodecanoyloxy)-2-(14-methylpentadecanoyloxy)propyl] henicosanoate

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	311.6
[M+Na]+	857.756858	316.0
[M-H]-	833.760364	297.6
[M+NH4]+	852.801463	321.6
[M+K]+	873.730798	325.4
[M+H-H2O]+	817.764900	313.2
[M+HCOO]-	879.765841	302.4
[M+CH3COO]-	893.781491	310.0
[M+Na-2H]-	855.742306	291.3
[M]+	834.76709142	313.9
[M]-	834.76818858	313.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

835.774916

311.6

[M+Na]+

857.756858

316.0

[M-H]-

833.760364

297.6

[M+NH4]+

852.801463

321.6

[M+K]+

873.730798

325.4

[M+H-H2O]+

817.764900

313.2

[M+HCOO]-

879.765841

302.4

[M+CH3COO]-

893.781491

310.0

[M+Na-2H]-

855.742306

291.3

[M]+

834.76709142

313.9

[M]-

834.76818858

313.9

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

Tg(21:0/i-16:0/a-13:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe