CID 131773563

Tg(i-20:0/22:0/22:0)

Structural Information

Molecular Formula
C67H130O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C67H130O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-42-46-50-54-58-65(68)71-61-64(62-72-66(69)59-55-51-47-43-39-35-32-31-33-37-41-45-49-53-57-63(3)4)73-67(70)60-56-52-48-44-40-36-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h63-64H,5-62H2,1-4H3/t64-/m1/s1
InChIKey
WWICZBWYLVRGNR-YBWOAVOSSA-N
Compound name
[(2R)-2-docosanoyloxy-3-(18-methylnonadecanoyloxy)propyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1030.9867 Da
Monoisotopic Mass

30.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1031.9940 359.9
[M+Na]+ 1053.9759 357.4
[M+NH4]+ 1049.0205 362.5
[M+K]+ 1069.9499 363.7
[M-H]- 1029.9794 338.5
[M+Na-2H]- 1051.9614 350.0
[M]+ 1030.9862 355.2
[M]- 1030.9872 355.2
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.