PubChemLite - Tg(20:0/21:0/a-13:0)[rac] (C57H110O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C57H110O6/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42-46-50-57(60)63-54(52-62-56(59)49-45-41-38-37-39-43-47-53(4)7-3)51-61-55(58)48-44-40-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h53-54H,5-52H2,1-4H3/t53?,54-/m0/s1

InChIKey

PEIIUXUIVNKYES-IRYQEYNCSA-N

Compound name

[(2S)-1-icosanoyloxy-3-(10-methyldodecanoyloxy)propan-2-yl] 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]+	891.83754	324.4
[M+Na]+	913.81948	327.7
[M-H]-	889.82298	307.5
[M+NH4]+	908.86408	332.9
[M+K]+	929.79342	338.2
[M+H-H2O]+	873.82752	325.1
[M+HCOO]-	935.82846	316.2
[M+CH3COO]-	949.84411	319.3
[M+Na-2H]-	911.80493	302.0
[M]+	890.82971	326.9
[M]-	890.83081	326.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

891.83754

324.4

[M+Na]+

913.81948

327.7

[M-H]-

889.82298

307.5

[M+NH4]+

908.86408

332.9

[M+K]+

929.79342

338.2

[M+H-H2O]+

873.82752

325.1

[M+HCOO]-

935.82846

316.2

[M+CH3COO]-

949.84411

319.3

[M+Na-2H]-

911.80493

302.0

[M]+

890.82971

326.9

[M]-

890.83081

326.9

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

Tg(20:0/21:0/a-13:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe