PubChemLite - Schembl3524649 (C33H43ClN4O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H43ClN4O/c1-23-35-29-10-5-6-11-30(29)38(23)28-21-26-12-13-27(22-28)37(26)19-16-33(24-8-7-9-25(34)20-24)14-17-36(18-15-33)31(39)32(2,3)4/h5-11,20,26-28H,12-19,21-22H2,1-4H3

InChIKey

USAXVIXBYKTAEI-UHFFFAOYSA-N

Compound name

1-[4-(3-chlorophenyl)-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]+	547.31984	242.1
[M+Na]+	569.30178	246.2
[M-H]-	545.30528	248.2
[M+NH4]+	564.34638	249.7
[M+K]+	585.27572	237.2
[M+H-H2O]+	529.30982	228.5
[M+HCOO]-	591.31076	242.0
[M+CH3COO]-	605.32641	245.6
[M+Na-2H]-	567.28723	234.2
[M]+	546.31201	240.5
[M]-	546.31311	240.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.31984

242.1

[M+Na]+

569.30178

246.2

[M-H]-

545.30528

248.2

[M+NH4]+

564.34638

249.7

[M+K]+

585.27572

237.2

[M+H-H2O]+

529.30982

228.5

[M+HCOO]-

591.31076

242.0

[M+CH3COO]-

605.32641

245.6

[M+Na-2H]-

567.28723

234.2

[M]+

546.31201

240.5

[M]-

546.31311

240.5

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

Schembl3524649

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe