CID 131771207

Tg(19:0/i-21:0/i-21:0)

Structural Information

Molecular Formula
C64H124O6
SMILES
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C64H124O6/c1-6-7-8-9-10-11-12-13-14-19-24-29-34-39-44-49-54-62(65)68-57-61(70-64(67)56-51-46-41-36-31-26-21-16-18-23-28-33-38-43-48-53-60(4)5)58-69-63(66)55-50-45-40-35-30-25-20-15-17-22-27-32-37-42-47-52-59(2)3/h59-61H,6-58H2,1-5H3/t61-/m0/s1
InChIKey
CBAVFNLMNHIABG-WMNDHARXSA-N
Compound name
[(2S)-2-(19-methylicosanoyloxy)-3-nonadecanoyloxypropyl] 19-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

988.9398 Da
Monoisotopic Mass

28.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 989.94708 352.4
[M+Na]+ 1011.9290 350.1
[M+NH4]+ 1006.9736 355.9
[M+K]+ 1027.9030 355.8
[M-H]- 987.93252 333.2
[M+Na-2H]- 1009.9145 343.7
[M]+ 988.93925 348.3
[M]- 988.94035 348.3
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.