CID 164619905

Chembl4873882

Structural Information

Molecular Formula
C16H30O4
SMILES
C[C@H](CCCCCCCCC[C@@H]([C@H]1CCC(=O)O1)O)O
InChI
InChI=1S/C16H30O4/c1-13(17)9-7-5-3-2-4-6-8-10-14(18)15-11-12-16(19)20-15/h13-15,17-18H,2-12H2,1H3/t13-,14+,15-/m1/s1
InChIKey
RPNKWHNJSFMHIV-QLFBSQMISA-N
Compound name
(5R)-5-[(1S,11R)-1,11-dihydroxydodecyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.21442 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.22170 175.3
[M+Na]+ 309.20364 177.2
[M-H]- 285.20714 174.9
[M+NH4]+ 304.24824 189.8
[M+K]+ 325.17758 175.5
[M+H-H2O]+ 269.21168 169.2
[M+HCOO]- 331.21262 190.3
[M+CH3COO]- 345.22827 198.1
[M+Na-2H]- 307.18909 172.4
[M]+ 286.21387 176.5
[M]- 286.21497 176.5
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.