PubChemLite - [4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenyl-1-piperidyl]-phenyl-methanone (C35H40N4O)

Structural Information

Molecular Formula

SMILES

CC1=NC2=CC=CC=C2N1C3CC4CCC(C3)N4CCC5(CCN(CC5)C(=O)C6=CC=CC=C6)C7=CC=CC=C7

InChI

InChI=1S/C35H40N4O/c1-26-36-32-14-8-9-15-33(32)39(26)31-24-29-16-17-30(25-31)38(29)23-20-35(28-12-6-3-7-13-28)18-21-37(22-19-35)34(40)27-10-4-2-5-11-27/h2-15,29-31H,16-25H2,1H3

InChIKey

BMQGIPHCTZAMMW-UHFFFAOYSA-N

Compound name

[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	533.32748	232.7
[M+Na]+	555.30942	235.0
[M-H]-	531.31292	241.4
[M+NH4]+	550.35402	238.5
[M+K]+	571.28336	225.5
[M+H-H2O]+	515.31746	216.5
[M+HCOO]-	577.31840	239.2
[M+CH3COO]-	591.33405	236.1
[M+Na-2H]-	553.29487	225.5
[M]+	532.31965	226.6
[M]-	532.32075	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.32748

232.7

[M+Na]+

555.30942

235.0

[M-H]-

531.31292

241.4

[M+NH4]+

550.35402

238.5

[M+K]+

571.28336

225.5

[M+H-H2O]+

515.31746

216.5

[M+HCOO]-

577.31840

239.2

[M+CH3COO]-

591.33405

236.1

[M+Na-2H]-

553.29487

225.5

[M]+

532.31965

226.6

[M]-

532.32075

226.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenyl-1-piperidyl]-phenyl-methanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe