PubChemLite - Tg(a-25:0/22:0/i-21:0)[rac] (C71H138O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C71H138O6/c1-6-8-9-10-11-12-13-14-15-16-17-22-27-33-38-43-48-53-58-63-71(74)77-68(65-76-70(73)62-57-52-47-42-37-32-28-23-24-29-34-39-44-49-54-59-66(3)4)64-75-69(72)61-56-51-46-41-36-31-26-21-19-18-20-25-30-35-40-45-50-55-60-67(5)7-2/h66-68H,6-65H2,1-5H3/t67?,68-/m0/s1

InChIKey

QIOUMNCQXQMMGY-GUYGPCHJSA-N

Compound name

[(2S)-2-docosanoyloxy-3-(19-methylicosanoyloxy)propyl] 22-methyltetracosanoate

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]+	1088.0566	362.3
[M+Na]+	1110.0385	364.1
[M-H]-	1086.0420	342.1
[M+NH4]+	1105.0831	372.7
[M+K]+	1126.0125	380.7
[M+H-H2O]+	1070.0466	362.7
[M+HCOO]-	1132.0475	347.1
[M+CH3COO]-	1146.0632	351.5
[M+Na-2H]-	1108.0240	336.2
[M]+	1087.0488	367.6
[M]-	1087.0498	367.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1088.0566

362.3

[M+Na]+

1110.0385

364.1

[M-H]-

1086.0420

342.1

[M+NH4]+

1105.0831

372.7

[M+K]+

1126.0125

380.7

[M+H-H2O]+

1070.0466

362.7

[M+HCOO]-

1132.0475

347.1

[M+CH3COO]-

1146.0632

351.5

[M+Na-2H]-

1108.0240

336.2

[M]+

1087.0488

367.6

[M]-

1087.0498

367.6

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

Tg(a-25:0/22:0/i-21:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe