CID 131772206

Tg(21:0/8:0/a-13:0)[rac]

Structural Information

Molecular Formula
C45H86O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCC
InChI
InChI=1S/C45H86O6/c1-5-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32-36-43(46)49-39-42(51-45(48)38-34-27-11-9-6-2)40-50-44(47)37-33-30-26-25-28-31-35-41(4)7-3/h41-42H,5-40H2,1-4H3/t41?,42-/m0/s1
InChIKey
PJBZFQQKLJWMSD-QWRJABQPSA-N
Compound name
[(2S)-3-(10-methyldodecanoyloxy)-2-octanoyloxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

722.64246 Da
Monoisotopic Mass

18.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.64974 292.9
[M+Na]+ 745.63168 292.3
[M+NH4]+ 740.67628 296.1
[M+K]+ 761.60562 294.3
[M-H]- 721.63518 278.4
[M+Na-2H]- 743.61713 289.6
[M]+ 722.64191 289.6
[M]- 722.64301 289.6
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.