CID 131778796

Tg(8:0/22:0/12:0)

Structural Information

Molecular Formula
C45H86O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCC
InChI
InChI=1S/C45H86O6/c1-4-7-10-13-15-17-18-19-20-21-22-23-24-25-26-28-30-33-36-39-45(48)51-42(40-49-43(46)37-34-31-12-9-6-3)41-50-44(47)38-35-32-29-27-16-14-11-8-5-2/h42H,4-41H2,1-3H3/t42-/m0/s1
InChIKey
KCZKVSFTNKEHNC-WBCKFURZSA-N
Compound name
[(2S)-1-dodecanoyloxy-3-octanoyloxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

722.64246 Da
Monoisotopic Mass

18.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.649736 288.0
[M+Na]+ 745.631678 292.6
[M-H]- 721.635184 273.8
[M+NH4]+ 740.676283 294.8
[M+K]+ 761.605618 297.7
[M+H-H2O]+ 705.639720 289.1
[M+HCOO]- 767.640661 286.5
[M+CH3COO]- 781.656311 288.6
[M+Na-2H]- 743.617126 269.3
[M]+ 722.64191142 289.1
[M]- 722.64300858 289.1
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.