Tg(i-22:0/18:0/14:0) (C57H110O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C57H110O6/c1-5-7-9-11-13-15-17-18-21-26-30-34-38-42-46-50-57(60)63-54(51-61-55(58)48-44-40-36-32-27-16-14-12-10-8-6-2)52-62-56(59)49-45-41-37-33-29-25-23-20-19-22-24-28-31-35-39-43-47-53(3)4/h53-54H,5-52H2,1-4H3/t54-/m1/s1

InChIKey

IVLMVRNDMLERSB-AXAMJWTMSA-N

Compound name

[(2R)-2-octadecanoyloxy-3-tetradecanoyloxypropyl] 20-methylhenicosanoate

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]+	891.837536	324.4
[M+Na]+	913.819478	327.7
[M-H]-	889.822984	307.5
[M+NH4]+	908.864083	332.9
[M+K]+	929.793418	338.2
[M+H-H2O]+	873.827520	325.1
[M+HCOO]-	935.828461	316.2
[M+CH3COO]-	949.844111	319.3
[M+Na-2H]-	911.804926	302.0
[M]+	890.82971142	326.9
[M]-	890.83080858	326.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

891.837536

324.4

[M+Na]+

913.819478

327.7

[M-H]-

889.822984

307.5

[M+NH4]+

908.864083

332.9

[M+K]+

929.793418

338.2

[M+H-H2O]+

873.827520

325.1

[M+HCOO]-

935.828461

316.2

[M+CH3COO]-

949.844111

319.3

[M+Na-2H]-

911.804926

302.0

[M]+

890.82971142

326.9

[M]-

890.83080858

326.9

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

Tg(i-22:0/18:0/14:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe