PubChemLite - Chembl207630 (C29H36Cl2N4O3S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(CC2)CC3=CC=C(C=C3)C#N)C4=CC(=C(C=C4)Cl)Cl

InChI

InChI=1S/C29H36Cl2N4O3S/c1-39(37,38)34-17-11-25(12-18-34)29(36)35(26-7-8-27(30)28(31)20-26)14-2-13-33-15-9-23(10-16-33)19-22-3-5-24(21-32)6-4-22/h3-8,20,23,25H,2,9-19H2,1H3

InChIKey

JNOUIWYPSXNYSU-UHFFFAOYSA-N

Compound name

N-[3-[4-[(4-cyanophenyl)methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide

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]+	591.19582	239.1
[M+Na]+	613.17776	243.8
[M-H]-	589.18126	245.0
[M+NH4]+	608.22236	240.4
[M+K]+	629.15170	234.7
[M+H-H2O]+	573.18580	222.3
[M+HCOO]-	635.18674	234.1
[M+CH3COO]-	649.20239	259.7
[M+Na-2H]-	611.16321	232.9
[M]+	590.18799	234.6
[M]-	590.18909	234.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.19582

239.1

[M+Na]+

613.17776

243.8

[M-H]-

589.18126

245.0

[M+NH4]+

608.22236

240.4

[M+K]+

629.15170

234.7

[M+H-H2O]+

573.18580

222.3

[M+HCOO]-

635.18674

234.1

[M+CH3COO]-

649.20239

259.7

[M+Na-2H]-

611.16321

232.9

[M]+

590.18799

234.6

[M]-

590.18909

234.6

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

Chembl207630

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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