PubChemLite - [4-(3-chlorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-1-piperidyl]-phenyl-methanone (C35H39ClN4O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C35H39ClN4O/c1-25-37-32-12-5-6-13-33(32)40(25)31-23-29-14-15-30(24-31)39(29)21-18-35(27-10-7-11-28(36)22-27)16-19-38(20-17-35)34(41)26-8-3-2-4-9-26/h2-13,22,29-31H,14-21,23-24H2,1H3

InChIKey

DMPWIWPBMBPTAD-UHFFFAOYSA-N

Compound name

[4-(3-chlorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-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]+	567.28853	241.3
[M+Na]+	589.27047	245.2
[M-H]-	565.27397	250.0
[M+NH4]+	584.31507	246.9
[M+K]+	605.24441	234.9
[M+H-H2O]+	549.27851	225.0
[M+HCOO]-	611.27945	243.2
[M+CH3COO]-	625.29510	244.5
[M+Na-2H]-	587.25592	232.8
[M]+	566.28070	238.1
[M]-	566.28180	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.28853

241.3

[M+Na]+

589.27047

245.2

[M-H]-

565.27397

250.0

[M+NH4]+

584.31507

246.9

[M+K]+

605.24441

234.9

[M+H-H2O]+

549.27851

225.0

[M+HCOO]-

611.27945

243.2

[M+CH3COO]-

625.29510

244.5

[M+Na-2H]-

587.25592

232.8

[M]+

566.28070

238.1

[M]-

566.28180

238.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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