Tg(i-24:0/a-15:0/a-15:0)[rac] (C57H110O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C57H110O6/c1-7-52(5)44-38-32-26-21-23-29-35-41-47-56(59)62-50-54(63-57(60)48-42-36-30-24-22-27-33-39-45-53(6)8-2)49-61-55(58)46-40-34-28-20-18-16-14-12-10-9-11-13-15-17-19-25-31-37-43-51(3)4/h51-54H,7-50H2,1-6H3/t52?,53?,54-/m0/s1

InChIKey

ZAUQGQIHAYYXHE-OKTFGQEQSA-N

Compound name

[(2S)-2,3-bis(12-methyltetradecanoyloxy)propyl] 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]+	891.837536	322.5
[M+Na]+	913.819478	326.8
[M-H]-	889.822984	308.7
[M+NH4]+	908.864083	334.2
[M+K]+	929.793418	338.4
[M+H-H2O]+	873.827520	324.4
[M+HCOO]-	935.828461	309.5
[M+CH3COO]-	949.844111	320.2
[M+Na-2H]-	911.804926	301.6
[M]+	890.82971142	325.6
[M]-	890.83080858	325.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

891.837536

322.5

[M+Na]+

913.819478

326.8

[M-H]-

889.822984

308.7

[M+NH4]+

908.864083

334.2

[M+K]+

929.793418

338.4

[M+H-H2O]+

873.827520

324.4

[M+HCOO]-

935.828461

309.5

[M+CH3COO]-

949.844111

320.2

[M+Na-2H]-

911.804926

301.6

[M]+

890.82971142

325.6

[M]-

890.83080858

325.6

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/a-15:0/a-15:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe