CID 131773719

Tg(i-20:0/i-22:0/22:0)

Structural Information

Molecular Formula
C67H130O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C67H130O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-21-27-32-37-42-47-52-57-65(68)71-60-64(61-72-66(69)58-53-48-43-38-33-28-24-23-26-31-36-41-46-51-56-63(4)5)73-67(70)59-54-49-44-39-34-29-22-19-18-20-25-30-35-40-45-50-55-62(2)3/h62-64H,6-61H2,1-5H3/t64-/m1/s1
InChIKey
CJYXLWIPNPKQFZ-YBWOAVOSSA-N
Compound name
[(2R)-2-(20-methylhenicosanoyloxy)-3-(18-methylnonadecanoyloxy)propyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1030.9867 Da
Monoisotopic Mass

30.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1031.9940 351.7
[M+Na]+ 1053.9759 354.0
[M-H]- 1029.9794 332.8
[M+NH4]+ 1049.0205 362.0
[M+K]+ 1069.9499 369.1
[M+H-H2O]+ 1013.9840 352.3
[M+HCOO]- 1075.9849 337.8
[M+CH3COO]- 1090.0006 342.8
[M+Na-2H]- 1051.9614 326.8
[M]+ 1030.9862 356.1
[M]- 1030.9872 356.1
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.