PubChemLite - Chembl210158 (C21H23N5O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=C(C=CC=N2)C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O

InChI

InChI=1S/C21H23N5O6S2/c1-12(2)8-10-26-20-14(5-4-9-22-20)18(27)17(21(26)28)19-23-15-7-6-13(24-33(3,29)30)11-16(15)34(31,32)25-19/h4-7,9,11-12,24,27H,8,10H2,1-3H3,(H,23,25)

InChIKey

GEATWBBNAXBKPV-UHFFFAOYSA-N

Compound name

N-[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-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]+	506.11626	211.5
[M+Na]+	528.09820	220.4
[M-H]-	504.10170	211.5
[M+NH4]+	523.14280	215.5
[M+K]+	544.07214	213.0
[M+H-H2O]+	488.10624	203.8
[M+HCOO]-	550.10718	213.1
[M+CH3COO]-	564.12283	237.3
[M+Na-2H]-	526.08365	217.7
[M]+	505.10843	216.9
[M]-	505.10953	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.11626

211.5

[M+Na]+

528.09820

220.4

[M-H]-

504.10170

211.5

[M+NH4]+

523.14280

215.5

[M+K]+

544.07214

213.0

[M+H-H2O]+

488.10624

203.8

[M+HCOO]-

550.10718

213.1

[M+CH3COO]-

564.12283

237.3

[M+Na-2H]-

526.08365

217.7

[M]+

505.10843

216.9

[M]-

505.10953

216.9

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

Chembl210158

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe