Tg(i-24:0/14:0/13:0) (C54H104O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C54H104O6/c1-5-7-9-11-13-15-25-31-35-39-43-47-54(57)60-51(48-58-52(55)45-41-37-33-29-16-14-12-10-8-6-2)49-59-53(56)46-42-38-34-30-27-24-22-20-18-17-19-21-23-26-28-32-36-40-44-50(3)4/h50-51H,5-49H2,1-4H3/t51-/m1/s1

InChIKey

USKAHRXLHIIKJN-NLXJDERGSA-N

Compound name

[(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] 22-methyltricosanoate

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]+	849.790536	315.5
[M+Na]+	871.772478	319.2
[M-H]-	847.775984	299.6
[M+NH4]+	866.817083	323.9
[M+K]+	887.746418	328.5
[M+H-H2O]+	831.780520	316.4
[M+HCOO]-	893.781461	308.3
[M+CH3COO]-	907.797111	312.0
[M+Na-2H]-	869.757926	294.1
[M]+	848.78271142	317.6
[M]-	848.78380858	317.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

849.790536

315.5

[M+Na]+

871.772478

319.2

[M-H]-

847.775984

299.6

[M+NH4]+

866.817083

323.9

[M+K]+

887.746418

328.5

[M+H-H2O]+

831.780520

316.4

[M+HCOO]-

893.781461

308.3

[M+CH3COO]-

907.797111

312.0

[M+Na-2H]-

869.757926

294.1

[M]+

848.78271142

317.6

[M]-

848.78380858

317.6

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

Tg(i-24:0/14:0/13:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe