CID 131777087

Tg(a-25:0/a-25:0/18:0)[rac]

Structural Information

Molecular Formula
C71H138O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI
InChI=1S/C71H138O6/c1-6-9-10-11-12-13-14-15-24-31-36-41-46-51-56-61-69(72)75-64-68(77-71(74)63-58-53-48-43-38-33-28-23-19-17-21-26-30-35-40-45-50-55-60-67(5)8-3)65-76-70(73)62-57-52-47-42-37-32-27-22-18-16-20-25-29-34-39-44-49-54-59-66(4)7-2/h66-68H,6-65H2,1-5H3/t66?,67?,68-/m1/s1
InChIKey
XICWAMFRFZIHKR-JQJULEGBSA-N
Compound name
[(2R)-2-(22-methyltetracosanoyloxy)-3-octadecanoyloxypropyl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1087.0493 Da
Monoisotopic Mass

32.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.