CID 71391212

1-(3,4-dimethoxyphenyl)-5-hydroxydecan-3-one

Structural Information

Molecular Formula
C18H28O4
SMILES
CCCCCC(CC(=O)CCC1=CC(=C(C=C1)OC)OC)O
InChI
InChI=1S/C18H28O4/c1-4-5-6-7-15(19)13-16(20)10-8-14-9-11-17(21-2)18(12-14)22-3/h9,11-12,15,19H,4-8,10,13H2,1-3H3
InChIKey
CTGAPJBPSCUFRO-UHFFFAOYSA-N
Compound name
1-(3,4-dimethoxyphenyl)-5-hydroxydecan-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

52
Patents

308.19876 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.206036 176.6
[M+Na]+ 331.187978 181.1
[M-H]- 307.191484 177.9
[M+NH4]+ 326.232583 190.9
[M+K]+ 347.161918 178.7
[M+H-H2O]+ 291.196020 169.4
[M+HCOO]- 353.196961 195.7
[M+CH3COO]- 367.212611 207.0
[M+Na-2H]- 329.173426 175.6
[M]+ 308.19821142 182.5
[M]- 308.19930858 182.5
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