CID 24766011

Chembl495528

Structural Information

Molecular Formula
C22H25NO2
SMILES
CC1(COC2=C1C=CC(=C2)C(=O)N3CCCCC3)CC4=CC=CC=C4
InChI
InChI=1S/C22H25NO2/c1-22(15-17-8-4-2-5-9-17)16-25-20-14-18(10-11-19(20)22)21(24)23-12-6-3-7-13-23/h2,4-5,8-11,14H,3,6-7,12-13,15-16H2,1H3
InChIKey
ZEMCXAZYSOBAGF-UHFFFAOYSA-N
Compound name
(3-benzyl-3-methyl-2H-1-benzofuran-6-yl)-piperidin-1-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

26
Patents

335.18854 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.19582 182.8
[M+Na]+ 358.17776 196.1
[M+NH4]+ 353.22236 193.1
[M+K]+ 374.15170 187.7
[M-H]- 334.18126 190.1
[M+Na-2H]- 356.16321 191.1
[M]+ 335.18799 187.0
[M]- 335.18909 187.0
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