CID 131773783

Tg(i-21:0/i-13:0/i-22:0)

Structural Information

Molecular Formula
C59H114O6
SMILES
CC(C)CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C
InChI
InChI=1S/C59H114O6/c1-53(2)45-39-33-27-22-18-14-10-7-8-12-16-20-24-30-36-42-48-57(60)63-51-56(65-59(62)50-44-38-32-26-29-35-41-47-55(5)6)52-64-58(61)49-43-37-31-25-21-17-13-9-11-15-19-23-28-34-40-46-54(3)4/h53-56H,7-52H2,1-6H3/t56-/m0/s1
InChIKey
PGHVFWVDBVLLEN-UWGNJQTFSA-N
Compound name
[(2S)-2-(11-methyldodecanoyloxy)-3-(19-methylicosanoyloxy)propyl] 20-methylhenicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

918.8615 Da
Monoisotopic Mass

25.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 919.86878 328.3
[M+Na]+ 941.85072 332.3
[M-H]- 917.85422 313.8
[M+NH4]+ 936.89532 340.1
[M+K]+ 957.82466 344.7
[M+H-H2O]+ 901.85876 330.1
[M+HCOO]- 963.85970 314.7
[M+CH3COO]- 977.87535 324.9
[M+Na-2H]- 939.83617 306.7
[M]+ 918.86095 331.7
[M]- 918.86205 331.7
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.