CID 53495076

Schembl29376823

Structural Information

Molecular Formula
C28H54O5
SMILES
CCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC
InChI
InChI=1S/C28H54O5/c1-3-5-7-9-11-13-15-17-19-21-23-28(31)33-26(24-29)25-32-27(30)22-20-18-16-14-12-10-8-6-4-2/h26,29H,3-25H2,1-2H3/t26-/m0/s1
InChIKey
PLWGKPLRYFXZNE-SANMLTNESA-N
Compound name
[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] tridecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

470.39713 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.40441 228.5
[M+Na]+ 493.38635 234.4
[M-H]- 469.38985 217.3
[M+NH4]+ 488.43095 230.6
[M+K]+ 509.36029 232.7
[M+H-H2O]+ 453.39439 229.5
[M+HCOO]- 515.39533 233.4
[M+CH3COO]- 529.41098 238.7
[M+Na-2H]- 491.37180 215.5
[M]+ 470.39658 228.5
[M]- 470.39768 228.5
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

patents stripe