CID 42675

58253-27-3

Structural Information

Molecular Formula
C17H32O4
SMILES
CCCCCC(CC(=O)CCC1CCC(C(C1)OC)O)O
InChI
InChI=1S/C17H32O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h13-14,16-18,20H,3-12H2,1-2H3
InChIKey
ONQQLFWDTJJQKU-UHFFFAOYSA-N
Compound name
5-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)decan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.23007 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.237346 177.0
[M+Na]+ 323.219288 178.4
[M-H]- 299.222794 175.8
[M+NH4]+ 318.263893 190.6
[M+K]+ 339.193228 176.0
[M+H-H2O]+ 283.227330 170.5
[M+HCOO]- 345.228271 190.4
[M+CH3COO]- 359.243921 202.8
[M+Na-2H]- 321.204736 173.2
[M]+ 300.22952142 176.3
[M]- 300.23061858 176.3
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.