PubChemLite - Chembl476805 (C23H30N4O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4CCCCC4N(C3=O)C5CCCCC5)O

InChI

InChI=1S/C23H30N4O6S2/c1-34(30,31)25-14-11-12-17-19(13-14)35(32,33)26-22(24-17)20-21(28)16-9-5-6-10-18(16)27(23(20)29)15-7-3-2-4-8-15/h11-13,15-16,18,25,28H,2-10H2,1H3,(H,24,26)

InChIKey

QGCLCTDPCULJRD-UHFFFAOYSA-N

Compound name

N-[3-(1-cyclohexyl-4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl)-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide

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]+	523.16798	212.8
[M+Na]+	545.14992	216.0
[M-H]-	521.15342	213.8
[M+NH4]+	540.19452	216.5
[M+K]+	561.12386	209.5
[M+H-H2O]+	505.15796	204.5
[M+HCOO]-	567.15890	208.1
[M+CH3COO]-	581.17455	215.8
[M+Na-2H]-	543.13537	216.3
[M]+	522.16015	207.9
[M]-	522.16125	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.16798

212.8

[M+Na]+

545.14992

216.0

[M-H]-

521.15342

213.8

[M+NH4]+

540.19452

216.5

[M+K]+

561.12386

209.5

[M+H-H2O]+

505.15796

204.5

[M+HCOO]-

567.15890

208.1

[M+CH3COO]-

581.17455

215.8

[M+Na-2H]-

543.13537

216.3

[M]+

522.16015

207.9

[M]-

522.16125

207.9

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

Chembl476805

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe