CID 131776337

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

Structural Information

Molecular Formula
C68H132O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChI
InChI=1S/C68H132O6/c1-6-8-9-10-11-12-13-14-15-16-17-18-22-28-33-38-43-48-53-58-66(69)72-61-65(74-68(71)60-55-50-45-40-35-30-25-24-27-32-37-42-47-52-57-64(5)7-2)62-73-67(70)59-54-49-44-39-34-29-23-20-19-21-26-31-36-41-46-51-56-63(3)4/h63-65H,6-62H2,1-5H3/t64?,65-/m1/s1
InChIKey
IZNQKCOPQXQBTA-VWDVLKFASA-N
Compound name
[(2R)-3-(20-methylhenicosanoyloxy)-2-(18-methylicosanoyloxy)propyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1045.0024 Da
Monoisotopic Mass

30.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1046.0097 354.4
[M+Na]+ 1067.9916 356.6
[M-H]- 1043.9951 335.2
[M+NH4]+ 1063.0362 364.7
[M+K]+ 1083.9656 372.0
[M+H-H2O]+ 1027.9997 355.0
[M+HCOO]- 1090.0006 340.1
[M+CH3COO]- 1104.0163 345.0
[M+Na-2H]- 1065.9771 329.2
[M]+ 1045.0019 359.0
[M]- 1045.0029 359.0
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.