CID 49849820

2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dihydroxy-2,3-dihydro-1h-inden-1-one

Structural Information

Molecular Formula
C22H25NO3
SMILES
C1CN(CCC1CC2CC3=CC(=C(C=C3C2=O)O)O)CC4=CC=CC=C4
InChI
InChI=1S/C22H25NO3/c24-20-12-17-11-18(22(26)19(17)13-21(20)25)10-15-6-8-23(9-7-15)14-16-4-2-1-3-5-16/h1-5,12-13,15,18,24-25H,6-11,14H2
InChIKey
UJEPFLUMZAEBIS-UHFFFAOYSA-N
Compound name
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dihydroxy-2,3-dihydroinden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

351.18344 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.19072 186.8
[M+Na]+ 374.17266 199.4
[M+NH4]+ 369.21726 194.6
[M+K]+ 390.14660 193.3
[M-H]- 350.17616 191.7
[M+Na-2H]- 372.15811 192.2
[M]+ 351.18289 189.9
[M]- 351.18399 189.9
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