CID 483741

Chembl142022

Structural Information

Molecular Formula
C29H33BrN2O
SMILES
CC1(CCN(CC1)C(=O)C2=CC=CC3=CC=CC=C32)N4CCC(CC4)CC5=CC=C(C=C5)Br
InChI
InChI=1S/C29H33BrN2O/c1-29(32-17-13-23(14-18-32)21-22-9-11-25(30)12-10-22)15-19-31(20-16-29)28(33)27-8-4-6-24-5-2-3-7-26(24)27/h2-12,23H,13-21H2,1H3
InChIKey
IUDQPETVIOJOOE-UHFFFAOYSA-N
Compound name
[4-[4-[(4-bromophenyl)methyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-naphthalen-1-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

504.17764 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.18492 222.4
[M+Na]+ 527.16686 226.6
[M-H]- 503.17036 232.3
[M+NH4]+ 522.21146 231.7
[M+K]+ 543.14080 213.3
[M+H-H2O]+ 487.17490 216.4
[M+HCOO]- 549.17584 229.7
[M+CH3COO]- 563.19149 228.8
[M+Na-2H]- 525.15231 221.1
[M]+ 504.17709 232.6
[M]- 504.17819 232.6
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.