CID 131776327

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

Structural Information

Molecular Formula
C69H134O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C69H134O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-32-36-40-44-48-52-56-60-67(70)73-63-66(75-69(72)62-58-54-50-46-42-38-34-28-26-24-22-20-18-16-14-12-10-8-6-2)64-74-68(71)61-57-53-49-45-41-37-33-30-29-31-35-39-43-47-51-55-59-65(3)4/h65-66H,5-64H2,1-4H3/t66-/m1/s1
InChIKey
WPWGABSYBYECEY-MUGUSWDASA-N
Compound name
[(2R)-2-docosanoyloxy-3-(20-methylhenicosanoyloxy)propyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1059.0181 Da
Monoisotopic Mass

31.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1060.0254 365.4
[M+Na]+ 1082.0073 362.7
[M+NH4]+ 1077.0519 368.0
[M+K]+ 1097.9813 369.4
[M-H]- 1058.0108 343.5
[M+Na-2H]- 1079.9928 355.0
[M]+ 1059.0176 360.6
[M]- 1059.0186 360.6
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.