PubChemLite - Chembl418954 (C27H32N2O4S3)

Structural Information

Molecular Formula

SMILES

CN(CC(CCN1CCC2(CC1)CS(=O)(=O)C3=CC=CC=C23)C4=CSC=C4)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C27H32N2O4S3/c1-28(36(32,33)24-7-3-2-4-8-24)19-22(23-12-18-34-20-23)11-15-29-16-13-27(14-17-29)21-35(30,31)26-10-6-5-9-25(26)27/h2-10,12,18,20,22H,11,13-17,19,21H2,1H3

InChIKey

YRLDBHYCORQAPS-UHFFFAOYSA-N

Compound name

N-[4-(1,1-dioxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)-2-thiophen-3-ylbutyl]-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]+	545.15968	227.6
[M+Na]+	567.14162	233.1
[M-H]-	543.14512	236.8
[M+NH4]+	562.18622	240.3
[M+K]+	583.11556	227.7
[M+H-H2O]+	527.14966	222.4
[M+HCOO]-	589.15060	230.6
[M+CH3COO]-	603.16625	233.6
[M+Na-2H]-	565.12707	230.1
[M]+	544.15185	230.7
[M]-	544.15295	230.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.15968

227.6

[M+Na]+

567.14162

233.1

[M-H]-

543.14512

236.8

[M+NH4]+

562.18622

240.3

[M+K]+

583.11556

227.7

[M+H-H2O]+

527.14966

222.4

[M+HCOO]-

589.15060

230.6

[M+CH3COO]-

603.16625

233.6

[M+Na-2H]-

565.12707

230.1

[M]+

544.15185

230.7

[M]-

544.15295

230.7

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

Chembl418954

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe