CID 131802143

Dg(i-12:0/13:0/0:0)

Structural Information

Molecular Formula
C28H54O5
SMILES
CCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC(C)C
InChI
InChI=1S/C28H54O5/c1-4-5-6-7-8-9-10-11-16-19-22-28(31)33-26(23-29)24-32-27(30)21-18-15-13-12-14-17-20-25(2)3/h25-26,29H,4-24H2,1-3H3/t26-/m0/s1
InChIKey
UECWUKDFHNUYNA-SANMLTNESA-N
Compound name
[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] tridecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.39713 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.40441 232.8
[M+Na]+ 493.38635 233.8
[M+NH4]+ 488.43095 234.6
[M+K]+ 509.36029 232.2
[M-H]- 469.38985 221.8
[M+Na-2H]- 491.37180 234.4
[M]+ 470.39658 229.8
[M]- 470.39768 229.8
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.