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]+ 321.169656 174.6
[M+Na]+ 343.151598 178.2
[M-H]- 319.155104 178.9
[M+NH4]+ 338.196203 187.7
[M+K]+ 359.125538 176.1
[M+H-H2O]+ 303.159640 166.9
[M+HCOO]- 365.160581 191.1
[M+CH3COO]- 379.176231 206.6
[M+Na-2H]- 341.137046 172.9
[M]+ 320.16183142 174.7
[M]- 320.16292858 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

literature stripe

Patent stripe

patents stripe