PubChemLite - Chembl89221 (C24H30Cl2N2O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H30Cl2N2O3S2/c1-27(33(2,30)31)16-19(18-7-8-21(25)22(26)15-18)9-12-28-13-10-24(11-14-28)17-32(29)23-6-4-3-5-20(23)24/h3-8,15,19H,9-14,16-17H2,1-2H3/t19-,32?/m1/s1

InChIKey

MMRDOJBBPHWJJW-XHYMPFLFSA-N

Compound name

N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylmethanesulfonamide

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]+	529.11478	217.8
[M+Na]+	551.09672	224.0
[M-H]-	527.10022	225.4
[M+NH4]+	546.14132	229.8
[M+K]+	567.07066	217.6
[M+H-H2O]+	511.10476	212.4
[M+HCOO]-	573.10570	214.5
[M+CH3COO]-	587.12135	241.1
[M+Na-2H]-	549.08217	216.6
[M]+	528.10695	223.9
[M]-	528.10805	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.11478

217.8

[M+Na]+

551.09672

224.0

[M-H]-

527.10022

225.4

[M+NH4]+

546.14132

229.8

[M+K]+

567.07066

217.6

[M+H-H2O]+

511.10476

212.4

[M+HCOO]-

573.10570

214.5

[M+CH3COO]-

587.12135

241.1

[M+Na-2H]-

549.08217

216.6

[M]+

528.10695

223.9

[M]-

528.10805

223.9

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

Chembl89221

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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