PubChemLite - Ssr 146977 (C35H42Cl2N4O2)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)NC1(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/C35H42Cl2N4O2/c1-39(2)33(43)38-35(28-13-7-4-8-14-28)19-23-40(24-20-35)21-9-17-34(29-15-16-30(36)31(37)25-29)18-10-22-41(26-34)32(42)27-11-5-3-6-12-27/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3,(H,38,43)/t34-/m0/s1

InChIKey

XWPBINGFFFZAOZ-UMSFTDKQSA-N

Compound name

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

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]+	621.27578	247.6
[M+Na]+	643.25772	247.6
[M-H]-	619.26122	257.2
[M+NH4]+	638.30232	250.0
[M+K]+	659.23166	240.7
[M+H-H2O]+	603.26576	232.5
[M+HCOO]-	665.26670	249.2
[M+CH3COO]-	679.28235	249.7
[M+Na-2H]-	641.24317	243.0
[M]+	620.26795	244.7
[M]-	620.26905	244.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.27578

247.6

[M+Na]+

643.25772

247.6

[M-H]-

619.26122

257.2

[M+NH4]+

638.30232

250.0

[M+K]+

659.23166

240.7

[M+H-H2O]+

603.26576

232.5

[M+HCOO]-

665.26670

249.2

[M+CH3COO]-

679.28235

249.7

[M+Na-2H]-

641.24317

243.0

[M]+

620.26795

244.7

[M]-

620.26905

244.7

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

Ssr 146977

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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