CID 131776976

Tg(i-22:0/i-24:0/i-17:0)

Structural Information

Molecular Formula
C66H128O6
SMILES
CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C66H128O6/c1-60(2)52-46-40-34-28-22-17-13-9-7-8-10-16-20-26-33-39-45-51-57-66(69)72-63(59-71-65(68)56-50-44-38-32-27-21-24-30-36-42-48-54-62(5)6)58-70-64(67)55-49-43-37-31-25-19-15-12-11-14-18-23-29-35-41-47-53-61(3)4/h60-63H,7-59H2,1-6H3/t63-/m0/s1
InChIKey
SHHKWVWQJVFELB-VGRRCQLWSA-N
Compound name
[(2S)-1-(20-methylhenicosanoyloxy)-3-(15-methylhexadecanoyloxy)propan-2-yl] 22-methyltricosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1016.97107 Da
Monoisotopic Mass

29.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1017.9783 347.9
[M+Na]+ 1039.9603 350.9
[M-H]- 1015.9638 330.9
[M+NH4]+ 1035.0049 359.8
[M+K]+ 1055.9342 366.0
[M+H-H2O]+ 999.96833 349.2
[M+HCOO]- 1061.9693 331.9
[M+CH3COO]- 1075.9849 340.9
[M+Na-2H]- 1037.9457 324.1
[M]+ 1016.9705 352.5
[M]- 1016.9716 352.5
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.