CID 131802145

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

Structural Information

Molecular Formula
C28H54O5
SMILES
CC(C)CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC(C)C
InChI
InChI=1S/C28H54O5/c1-24(2)18-14-10-6-5-7-13-17-21-28(31)33-26(22-29)23-32-27(30)20-16-12-9-8-11-15-19-25(3)4/h24-26,29H,5-23H2,1-4H3/t26-/m0/s1
InChIKey
MBYCWCISFMWOHU-SANMLTNESA-N
Compound name
[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] 11-methyldodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.39713 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.40441 227.3
[M+Na]+ 493.38635 234.2
[M-H]- 469.38985 219.2
[M+NH4]+ 488.43095 232.6
[M+K]+ 509.36029 233.6
[M+H-H2O]+ 453.39439 229.5
[M+HCOO]- 515.39533 227.5
[M+CH3COO]- 529.41098 240.2
[M+Na-2H]- 491.37180 215.7
[M]+ 470.39658 227.5
[M]- 470.39768 227.5
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

No patent data available for this compound.