CID 160358

36879-87-5

Structural Information

Molecular Formula
C18H24O5
SMILES
COC1=CC(=C(C=C1C2CCCCC2)C(=O)CCC(=O)O)OC
InChI
InChI=1S/C18H24O5/c1-22-16-11-17(23-2)14(15(19)8-9-18(20)21)10-13(16)12-6-4-3-5-7-12/h10-12H,3-9H2,1-2H3,(H,20,21)
InChIKey
YOCBPCQZXRQJFU-UHFFFAOYSA-N
Compound name
4-(5-cyclohexyl-2,4-dimethoxyphenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

3
Patents

320.16238 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.16966 174.6
[M+Na]+ 343.15160 178.2
[M-H]- 319.15510 178.9
[M+NH4]+ 338.19620 187.7
[M+K]+ 359.12554 176.1
[M+H-H2O]+ 303.15964 166.9
[M+HCOO]- 365.16058 191.1
[M+CH3COO]- 379.17623 206.6
[M+Na-2H]- 341.13705 172.9
[M]+ 320.16183 174.7
[M]- 320.16293 174.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.