CID 131775229

Tg(22:0/a-15:0/i-22:0)[rac]

Structural Information

Molecular Formula
C62H120O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)CC
InChI
InChI=1S/C62H120O6/c1-6-8-9-10-11-12-13-14-15-16-17-18-22-25-28-31-37-42-47-52-60(63)66-55-59(68-62(65)54-49-44-39-34-33-36-41-46-51-58(5)7-2)56-67-61(64)53-48-43-38-32-29-26-23-20-19-21-24-27-30-35-40-45-50-57(3)4/h57-59H,6-56H2,1-5H3/t58?,59-/m1/s1
InChIKey
REGMZTWKVGYHKM-PFUDJBDGSA-N
Compound name
[(2R)-3-(20-methylhenicosanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

960.9085 Da
Monoisotopic Mass

27.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 961.91578 337.9
[M+Na]+ 983.89772 341.0
[M-H]- 959.90122 320.8
[M+NH4]+ 978.94232 348.1
[M+K]+ 999.87166 354.0
[M+H-H2O]+ 943.90576 338.9
[M+HCOO]- 1005.9067 325.6
[M+CH3COO]- 1019.9224 331.5
[M+Na-2H]- 981.88317 314.6
[M]+ 960.90795 341.4
[M]- 960.90905 341.4
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.