PubChemLite - Chembl311292 (C30H33ClN2O4S)

Structural Information

Molecular Formula

SMILES

CN(C[C@@H](CCN1CCC2(CC1)CC(=O)C3=CC=CC=C3O2)C4=CC(=CC=C4)Cl)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C30H33ClN2O4S/c1-32(38(35,36)26-10-3-2-4-11-26)22-24(23-8-7-9-25(31)20-23)14-17-33-18-15-30(16-19-33)21-28(34)27-12-5-6-13-29(27)37-30/h2-13,20,24H,14-19,21-22H2,1H3/t24-/m1/s1

InChIKey

CDJNZFFKFZBPER-XMMPIXPASA-N

Compound name

N-[(2S)-2-(3-chlorophenyl)-4-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide

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]+	553.19222	228.7
[M+Na]+	575.17416	231.6
[M-H]-	551.17766	238.9
[M+NH4]+	570.21876	234.0
[M+K]+	591.14810	227.1
[M+H-H2O]+	535.18220	217.2
[M+HCOO]-	597.18314	231.4
[M+CH3COO]-	611.19879	233.8
[M+Na-2H]-	573.15961	230.3
[M]+	552.18439	230.4
[M]-	552.18549	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.19222

228.7

[M+Na]+

575.17416

231.6

[M-H]-

551.17766

238.9

[M+NH4]+

570.21876

234.0

[M+K]+

591.14810

227.1

[M+H-H2O]+

535.18220

217.2

[M+HCOO]-

597.18314

231.4

[M+CH3COO]-

611.19879

233.8

[M+Na-2H]-

573.15961

230.3

[M]+

552.18439

230.4

[M]-

552.18549

230.4

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

Chembl311292

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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