PubChemLite - Chembl82880 (C30H33ClN2O3S)

Structural Information

Molecular Formula

SMILES

CN(C[C@@H](CCN1CCC2(CC1)CC(=O)C3=CC=CC=C23)C4=CC(=CC=C4)Cl)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C30H33ClN2O3S/c1-32(37(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)21-29(34)27-12-5-6-13-28(27)30/h2-13,20,24H,14-19,21-22H2,1H3/t24-/m1/s1

InChIKey

MWFPHTFCMXOFGJ-XMMPIXPASA-N

Compound name

N-[(2S)-2-(3-chlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-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]+	537.19734	229.7
[M+Na]+	559.17928	233.8
[M-H]-	535.18278	240.3
[M+NH4]+	554.22388	239.3
[M+K]+	575.15322	227.1
[M+H-H2O]+	519.18732	219.7
[M+HCOO]-	581.18826	235.3
[M+CH3COO]-	595.20391	235.7
[M+Na-2H]-	557.16473	228.4
[M]+	536.18951	232.1
[M]-	536.19061	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.19734

229.7

[M+Na]+

559.17928

233.8

[M-H]-

535.18278

240.3

[M+NH4]+

554.22388

239.3

[M+K]+

575.15322

227.1

[M+H-H2O]+

519.18732

219.7

[M+HCOO]-

581.18826

235.3

[M+CH3COO]-

595.20391

235.7

[M+Na-2H]-

557.16473

228.4

[M]+

536.18951

232.1

[M]-

536.19061

232.1

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

Chembl82880

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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