CID 131804418

Tg(12:0/21:0/17:0)

Structural Information

Molecular Formula
C53H102O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC
InChI
InChI=1S/C53H102O6/c1-4-7-10-13-16-19-21-23-25-26-27-28-30-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-31-29-24-22-20-17-14-11-8-5-2/h50H,4-49H2,1-3H3/t50-/m0/s1
InChIKey
YLKXCLITFZJBAI-DPDRHGIRSA-N
Compound name
[(2S)-1-dodecanoyloxy-3-heptadecanoyloxypropan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

834.76764 Da
Monoisotopic Mass

23.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.77492 317.6
[M+Na]+ 857.75686 316.3
[M+NH4]+ 852.80146 319.8
[M+K]+ 873.73080 319.8
[M-H]- 833.76036 299.4
[M+Na-2H]- 855.74231 311.5
[M]+ 834.76709 313.4
[M]- 834.76819 313.4
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.