CID 131775827

Tg(a-25:0/i-19:0/i-22:0)[rac]

Structural Information

Molecular Formula
C69H134O6
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C69H134O6/c1-7-65(6)57-51-45-39-33-27-21-15-10-8-9-11-16-22-28-34-40-46-52-58-67(70)73-61-66(75-69(72)60-54-48-42-36-30-24-18-20-26-32-38-44-50-56-64(4)5)62-74-68(71)59-53-47-41-35-29-23-17-13-12-14-19-25-31-37-43-49-55-63(2)3/h63-66H,7-62H2,1-6H3/t65?,66-/m1/s1
InChIKey
DTHQXJRIYMTJQE-PCNFICSQSA-N
Compound name
[(2R)-3-(20-methylhenicosanoyloxy)-2-(17-methyloctadecanoyloxy)propyl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1059.0181 Da
Monoisotopic Mass

30.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1060.0254 367.6
[M+Na]+ 1082.0073 364.8
[M+NH4]+ 1077.0519 371.8
[M+K]+ 1097.9813 371.6
[M-H]- 1058.0108 348.0
[M+Na-2H]- 1079.9928 357.7
[M]+ 1059.0176 363.5
[M]- 1059.0186 363.5
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.