PubChemLite - Chembl88976 (C27H30Cl2N2O4S3)

Structural Information

Molecular Formula

SMILES

CN(C[C@@H](CCN1CCC2(CC1)CS(=O)(=O)C3=CC=CC=C23)C4=CC(=C(C=C4)Cl)Cl)S(=O)(=O)C5=CC=CS5

InChI

InChI=1S/C27H30Cl2N2O4S3/c1-30(38(34,35)26-7-4-16-36-26)18-21(20-8-9-23(28)24(29)17-20)10-13-31-14-11-27(12-15-31)19-37(32,33)25-6-3-2-5-22(25)27/h2-9,16-17,21H,10-15,18-19H2,1H3/t21-/m1/s1

InChIKey

SUMKUTBDVXRKCI-OAQYLSRUSA-N

Compound name

N-[(2S)-2-(3,4-dichlorophenyl)-4-(1,1-dioxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylthiophene-2-sulfonamide

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]+	613.08174	236.2
[M+Na]+	635.06368	243.3
[M-H]-	611.06718	246.2
[M+NH4]+	630.10828	248.2
[M+K]+	651.03762	237.2
[M+H-H2O]+	595.07172	233.1
[M+HCOO]-	657.07266	230.5
[M+CH3COO]-	671.08831	241.9
[M+Na-2H]-	633.04913	237.3
[M]+	612.07391	243.3
[M]-	612.07501	243.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.08174

236.2

[M+Na]+

635.06368

243.3

[M-H]-

611.06718

246.2

[M+NH4]+

630.10828

248.2

[M+K]+

651.03762

237.2

[M+H-H2O]+

595.07172

233.1

[M+HCOO]-

657.07266

230.5

[M+CH3COO]-

671.08831

241.9

[M+Na-2H]-

633.04913

237.3

[M]+

612.07391

243.3

[M]-

612.07501

243.3

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

Chembl88976

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe