CID 131775635

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

Structural Information

Molecular Formula
C71H138O6
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C71H138O6/c1-7-67(6)59-53-47-41-35-29-23-17-10-8-9-11-19-26-32-38-44-50-56-62-71(74)77-68(64-76-70(73)61-55-49-43-37-31-25-20-14-16-22-28-34-40-46-52-58-66(4)5)63-75-69(72)60-54-48-42-36-30-24-18-13-12-15-21-27-33-39-45-51-57-65(2)3/h65-68H,7-64H2,1-6H3/t67?,68-/m0/s1
InChIKey
ZWMODYRSLSMTHW-GUYGPCHJSA-N
Compound name
[(2S)-1-(20-methylhenicosanoyloxy)-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1087.0493 Da
Monoisotopic Mass

31.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1088.0566 361.2
[M+Na]+ 1110.0385 363.5
[M-H]- 1086.0420 342.5
[M+NH4]+ 1105.0831 373.1
[M+K]+ 1126.0125 380.6
[M+H-H2O]+ 1070.0466 362.1
[M+HCOO]- 1132.0475 343.6
[M+CH3COO]- 1146.0632 351.8
[M+Na-2H]- 1108.0240 335.8
[M]+ 1087.0488 366.8
[M]- 1087.0498 366.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.