Tg(21:0/i-21:0/8:0) (C53H102O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C53H102O6/c1-5-7-9-11-12-13-14-15-16-17-18-21-24-27-30-33-37-41-45-52(55)58-48-50(47-57-51(54)44-40-35-10-8-6-2)59-53(56)46-42-38-34-31-28-25-22-19-20-23-26-29-32-36-39-43-49(3)4/h49-50H,5-48H2,1-4H3/t50-/m1/s1

InChIKey

WXBTUEAOSGJHGL-VCZQVZGSSA-N

Compound name

[(2R)-2-(19-methylicosanoyloxy)-3-octanoyloxypropyl] 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	312.4
[M+Na]+	857.756858	316.3
[M-H]-	833.760364	296.9
[M+NH4]+	852.801463	320.9
[M+K]+	873.730798	325.2
[M+H-H2O]+	817.764900	313.5
[M+HCOO]-	879.765841	305.6
[M+CH3COO]-	893.781491	309.5
[M+Na-2H]-	855.742306	291.4
[M]+	834.76709142	314.4
[M]-	834.76818858	314.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

835.774916

312.4

[M+Na]+

857.756858

316.3

[M-H]-

833.760364

296.9

[M+NH4]+

852.801463

320.9

[M+K]+

873.730798

325.2

[M+H-H2O]+

817.764900

313.5

[M+HCOO]-

879.765841

305.6

[M+CH3COO]-

893.781491

309.5

[M+Na-2H]-

855.742306

291.4

[M]+

834.76709142

314.4

[M]-

834.76818858

314.4

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-21:0/8:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe