CID 44573299

Chembl506788

Structural Information

Molecular Formula
C35H49N5O
SMILES
CC1=NC2=CC=CC=C2N1C3C[C@H]4CC[C@@H](C3)N4CCC5(CCN(CC5)C(=O)N(C(C)C)C(C)C)C6=CC=CC=C6
InChI
InChI=1S/C35H49N5O/c1-25(2)39(26(3)4)34(41)37-20-17-35(18-21-37,28-11-7-6-8-12-28)19-22-38-29-15-16-30(38)24-31(23-29)40-27(5)36-32-13-9-10-14-33(32)40/h6-14,25-26,29-31H,15-24H2,1-5H3/t29-,30+,31?
InChIKey
ODTAMWROBLPBMJ-BETPUDKTSA-N
Compound name
4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenyl-N,N-di(propan-2-yl)piperidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

555.39374 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.40102 239.4
[M+Na]+ 578.38296 239.1
[M-H]- 554.38646 246.3
[M+NH4]+ 573.42756 245.5
[M+K]+ 594.35690 232.8
[M+H-H2O]+ 538.39100 225.7
[M+HCOO]- 600.39194 244.5
[M+CH3COO]- 614.40759 242.1
[M+Na-2H]- 576.36841 229.8
[M]+ 555.39319 235.9
[M]- 555.39429 235.9
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.