CID 457875

Chembl106247

Structural Information

Molecular Formula
C27H35BrN2O
SMILES
CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)CC4=CC=C(C=C4)Br
InChI
InChI=1S/C27H35BrN2O/c1-20-5-4-6-21(2)25(20)26(31)29-17-13-27(3,14-18-29)30-15-11-23(12-16-30)19-22-7-9-24(28)10-8-22/h4-10,23H,11-19H2,1-3H3
InChIKey
ZVCMZXYHBQKEGX-UHFFFAOYSA-N
Compound name
[4-[4-[(4-bromophenyl)methyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

482.19327 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.20055 215.2
[M+Na]+ 505.18249 220.3
[M-H]- 481.18599 225.1
[M+NH4]+ 500.22709 225.3
[M+K]+ 521.15643 207.3
[M+H-H2O]+ 465.19053 210.3
[M+HCOO]- 527.19147 223.8
[M+CH3COO]- 541.20712 222.7
[M+Na-2H]- 503.16794 212.1
[M]+ 482.19272 227.0
[M]- 482.19382 227.0
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

No patent data available for this compound.