PubChemLite - Osanetant (C35H41Cl2N3O2)

Structural Information

Molecular Formula

SMILES

CC(=O)N(C)C1(CCN(CC1)CCC[C@@]2(CCCN(C2)C(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl)C5=CC=CC=C5

InChI

InChI=1S/C35H41Cl2N3O2/c1-27(41)38(2)35(29-13-7-4-8-14-29)19-23-39(24-20-35)21-9-17-34(30-15-16-31(36)32(37)25-30)18-10-22-40(26-34)33(42)28-11-5-3-6-12-28/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3/t34-/m0/s1

InChIKey

DZOJBGLFWINFBF-UMSFTDKQSA-N

Compound name

N-[1-[3-[(3R)-1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-N-methylacetamide

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]+	606.26485	245.8
[M+Na]+	628.24679	260.3
[M+NH4]+	623.29139	255.0
[M+K]+	644.22073	245.9
[M-H]-	604.25029	255.1
[M+Na-2H]-	626.23224	257.7
[M]+	605.25702	251.5
[M]-	605.25812	251.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.26485

245.8

[M+Na]+

628.24679

260.3

[M+NH4]+

623.29139

255.0

[M+K]+

644.22073

245.9

[M-H]-

604.25029

255.1

[M+Na-2H]-

626.23224

257.7

[M]+

605.25702

251.5

[M]-

605.25812

251.5

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

Osanetant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe