CID 49768815

Benzyl 4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenyl-piperidine-1-carboxylate

Structural Information

Molecular Formula
C36H42N4O2
SMILES
CC1=NC2=CC=CC=C2N1C3CC4CCC(C3)N4CCC5(CCN(CC5)C(=O)OCC6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C36H42N4O2/c1-27-37-33-14-8-9-15-34(33)40(27)32-24-30-16-17-31(25-32)39(30)23-20-36(29-12-6-3-7-13-29)18-21-38(22-19-36)35(41)42-26-28-10-4-2-5-11-28/h2-15,30-32H,16-26H2,1H3
InChIKey
MRVLFWHAHZIKHJ-UHFFFAOYSA-N
Compound name
benzyl 4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

562.33075 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.33803 238.8
[M+Na]+ 585.31997 240.4
[M-H]- 561.32347 247.4
[M+NH4]+ 580.36457 243.3
[M+K]+ 601.29391 231.6
[M+H-H2O]+ 545.32801 222.6
[M+HCOO]- 607.32895 245.0
[M+CH3COO]- 621.34460 241.6
[M+Na-2H]- 583.30542 231.5
[M]+ 562.33020 234.2
[M]- 562.33130 234.2
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.