CID 483732

[4-[4-[(4-bromophenyl)-(2-pyridyloxy)methyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2,4-dimethyl-3-pyridyl)methanone

Structural Information

Molecular Formula
C31H37BrN4O2
SMILES
CC1=C(C(=NC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)C(C4=CC=C(C=C4)Br)OC5=CC=CC=N5
InChI
InChI=1S/C31H37BrN4O2/c1-22-11-17-33-23(2)28(22)30(37)35-20-14-31(3,15-21-35)36-18-12-25(13-19-36)29(24-7-9-26(32)10-8-24)38-27-6-4-5-16-34-27/h4-11,16-17,25,29H,12-15,18-21H2,1-3H3
InChIKey
JCTYBKSQVRYBMP-UHFFFAOYSA-N
Compound name
[4-[4-[(4-bromophenyl)-pyridin-2-yloxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethylpyridin-3-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.20996 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.21724 234.1
[M+Na]+ 599.19918 237.3
[M-H]- 575.20268 243.7
[M+NH4]+ 594.24378 236.7
[M+K]+ 615.17312 224.8
[M+H-H2O]+ 559.20722 226.3
[M+HCOO]- 621.20816 238.9
[M+CH3COO]- 635.22381 238.7
[M+Na-2H]- 597.18463 230.7
[M]+ 576.20941 245.7
[M]- 576.21051 245.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.