CID 131777323

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

Structural Information

Molecular Formula
C66H128O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C66H128O6/c1-5-7-9-11-13-15-17-19-21-22-23-27-30-34-38-42-46-50-54-58-65(68)71-61-63(60-70-64(67)57-53-49-45-41-37-33-20-18-16-14-12-10-8-6-2)72-66(69)59-55-51-47-43-39-35-31-28-25-24-26-29-32-36-40-44-48-52-56-62(3)4/h62-63H,5-61H2,1-4H3/t63-/m1/s1
InChIKey
XQOCMZAEMHFHFY-AFLCPGBUSA-N
Compound name
[(2R)-1-docosanoyloxy-3-heptadecanoyloxypropan-2-yl] 22-methyltricosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1016.97107 Da
Monoisotopic Mass

29.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1017.9783 350.0
[M+Na]+ 1039.9603 351.9
[M-H]- 1015.9638 329.9
[M+NH4]+ 1035.0049 358.6
[M+K]+ 1055.9342 366.0
[M+H-H2O]+ 999.96833 350.1
[M+HCOO]- 1061.9693 338.8
[M+CH3COO]- 1075.9849 340.2
[M+Na-2H]- 1037.9457 324.7
[M]+ 1016.9705 353.8
[M]- 1016.9716 353.8
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.