CID 131813161

Tg(i-16:0/22:0/i-18:0)

Structural Information

Molecular Formula
C59H114O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCC(C)C
InChI
InChI=1S/C59H114O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31-36-41-46-51-59(62)65-56(53-64-58(61)50-45-40-35-30-26-25-28-33-38-43-48-55(4)5)52-63-57(60)49-44-39-34-29-23-21-20-22-27-32-37-42-47-54(2)3/h54-56H,6-53H2,1-5H3/t56-/m1/s1
InChIKey
CGYILYHPURLEAF-LXXIDKMWSA-N
Compound name
[(2R)-1-(16-methylheptadecanoyloxy)-3-(14-methylpentadecanoyloxy)propan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

918.8615 Da
Monoisotopic Mass

25.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 919.86878 329.4
[M+Na]+ 941.85072 332.8
[M-H]- 917.85422 313.3
[M+NH4]+ 936.89532 339.5
[M+K]+ 957.82466 344.7
[M+H-H2O]+ 901.85876 330.5
[M+HCOO]- 963.85970 318.1
[M+CH3COO]- 977.87535 324.5
[M+Na-2H]- 939.83617 307.0
[M]+ 918.86095 332.4
[M]- 918.86205 332.4
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.