CID 3007349

Chembl3272554

Structural Information

Molecular Formula
C22H31ClO4
SMILES
CCC(=O)C(CC1CCC(CC1)COC2=C(C=C(C=C2)OC)Cl)C(=O)CC
InChI
InChI=1S/C22H31ClO4/c1-4-20(24)18(21(25)5-2)12-15-6-8-16(9-7-15)14-27-22-11-10-17(26-3)13-19(22)23/h10-11,13,15-16,18H,4-9,12,14H2,1-3H3
InChIKey
DWTPKBKYFAJLFC-UHFFFAOYSA-N
Compound name
4-[[4-[(2-chloro-4-methoxyphenoxy)methyl]cyclohexyl]methyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.1911 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.19838 194.8
[M+Na]+ 417.18032 197.9
[M-H]- 393.18382 199.7
[M+NH4]+ 412.22492 206.6
[M+K]+ 433.15426 193.7
[M+H-H2O]+ 377.18836 187.4
[M+HCOO]- 439.18930 205.9
[M+CH3COO]- 453.20495 223.1
[M+Na-2H]- 415.16577 189.9
[M]+ 394.19055 198.5
[M]- 394.19165 198.5
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.