CID 511309

Chembl107154

Structural Information

Molecular Formula
C28H35BrN2O
SMILES
CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)C(=C)C4=CC=C(C=C4)Br
InChI
InChI=1S/C28H35BrN2O/c1-20-6-5-7-21(2)26(20)27(32)30-18-14-28(4,15-19-30)31-16-12-24(13-17-31)22(3)23-8-10-25(29)11-9-23/h5-11,24H,3,12-19H2,1-2,4H3
InChIKey
ZPSNELIJNCRWKW-UHFFFAOYSA-N
Compound name
[4-[4-[1-(4-bromophenyl)ethenyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

494.19327 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.20055 217.1
[M+Na]+ 517.18249 221.7
[M-H]- 493.18599 226.9
[M+NH4]+ 512.22709 226.6
[M+K]+ 533.15643 208.6
[M+H-H2O]+ 477.19053 212.4
[M+HCOO]- 539.19147 224.6
[M+CH3COO]- 553.20712 224.2
[M+Na-2H]- 515.16794 212.7
[M]+ 494.19272 228.1
[M]- 494.19382 228.1
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.