PubChemLite - Chembl478045 (C23H23ClN4O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4CCCC4N(C3=O)CC5=CC=C(C=C5)Cl)O

InChI

InChI=1S/C23H23ClN4O6S2/c1-35(31,32)26-15-9-10-17-19(11-15)36(33,34)27-22(25-17)20-21(29)16-3-2-4-18(16)28(23(20)30)12-13-5-7-14(24)8-6-13/h5-11,16,18,26,29H,2-4,12H2,1H3,(H,25,27)

InChIKey

AKUPKUSPTUSPRT-UHFFFAOYSA-N

Compound name

N-[3-[1-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-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]+	551.08205	219.3
[M+Na]+	573.06399	227.8
[M-H]-	549.06749	223.7
[M+NH4]+	568.10859	225.7
[M+K]+	589.03793	220.5
[M+H-H2O]+	533.07203	213.6
[M+HCOO]-	595.07297	216.8
[M+CH3COO]-	609.08862	224.9
[M+Na-2H]-	571.04944	222.2
[M]+	550.07422	223.4
[M]-	550.07532	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.08205

219.3

[M+Na]+

573.06399

227.8

[M-H]-

549.06749

223.7

[M+NH4]+

568.10859

225.7

[M+K]+

589.03793

220.5

[M+H-H2O]+

533.07203

213.6

[M+HCOO]-

595.07297

216.8

[M+CH3COO]-

609.08862

224.9

[M+Na-2H]-

571.04944

222.2

[M]+

550.07422

223.4

[M]-

550.07532

223.4

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

Chembl478045

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe