PubChemLite - 1-[4-(3,4-dichlorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-1-piperidyl]-2,2-dimethyl-propan-1-one (C33H42Cl2N4O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H42Cl2N4O/c1-22-36-29-7-5-6-8-30(29)39(22)26-20-24-10-11-25(21-26)38(24)18-15-33(23-9-12-27(34)28(35)19-23)13-16-37(17-14-33)31(40)32(2,3)4/h5-9,12,19,24-26H,10-11,13-18,20-21H2,1-4H3

InChIKey

WBMRGUYVKHMYAF-UHFFFAOYSA-N

Compound name

1-[4-(3,4-dichlorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one

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]+	581.28084	248.4
[M+Na]+	603.26278	253.7
[M-H]-	579.26628	253.9
[M+NH4]+	598.30738	255.4
[M+K]+	619.23672	244.3
[M+H-H2O]+	563.27082	234.9
[M+HCOO]-	625.27176	243.4
[M+CH3COO]-	639.28741	251.4
[M+Na-2H]-	601.24823	239.2
[M]+	580.27301	248.6
[M]-	580.27411	248.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.28084

248.4

[M+Na]+

603.26278

253.7

[M-H]-

579.26628

253.9

[M+NH4]+

598.30738

255.4

[M+K]+

619.23672

244.3

[M+H-H2O]+

563.27082

234.9

[M+HCOO]-

625.27176

243.4

[M+CH3COO]-

639.28741

251.4

[M+Na-2H]-

601.24823

239.2

[M]+

580.27301

248.6

[M]-

580.27411

248.6

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

1-[4-(3,4-dichlorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-1-piperidyl]-2,2-dimethyl-propan-1-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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