PubChemLite - Schembl8062606 (C30H35Cl2N3O4S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H35Cl2N3O4S2/c1-33(41(38,39)25-8-4-3-5-9-25)21-24(23-12-13-27(31)28(32)20-23)14-17-34-18-15-30(16-19-34)22-35(40(2,36)37)29-11-7-6-10-26(29)30/h3-13,20,24H,14-19,21-22H2,1-2H3/t24-/m1/s1

InChIKey

VOANKHXVAFMINV-XMMPIXPASA-N

Compound name

N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-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]+	636.15188	241.8
[M+Na]+	658.13382	246.5
[M-H]-	634.13732	250.6
[M+NH4]+	653.17842	247.4
[M+K]+	674.10776	240.6
[M+H-H2O]+	618.14186	234.1
[M+HCOO]-	680.14280	235.9
[M+CH3COO]-	694.15845	257.8
[M+Na-2H]-	656.11927	242.7
[M]+	635.14405	248.0
[M]-	635.14515	248.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

636.15188

241.8

[M+Na]+

658.13382

246.5

[M-H]-

634.13732

250.6

[M+NH4]+

653.17842

247.4

[M+K]+

674.10776

240.6

[M+H-H2O]+

618.14186

234.1

[M+HCOO]-

680.14280

235.9

[M+CH3COO]-

694.15845

257.8

[M+Na-2H]-

656.11927

242.7

[M]+

635.14405

248.0

[M]-

635.14515

248.0

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

Schembl8062606

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe