PubChemLite - Chembl1084662 (C23H21FN4O6S)

Structural Information

Molecular Formula

SMILES

C1CC1CCN2C3=C(C=C(C=C3)F)C(=C(C2=O)C4=NS(=O)(=O)C5=C(N4)C=CC(=C5)COC(=O)N)O

InChI

InChI=1S/C23H21FN4O6S/c24-14-4-6-17-15(10-14)20(29)19(22(30)28(17)8-7-12-1-2-12)21-26-16-5-3-13(11-34-23(25)31)9-18(16)35(32,33)27-21/h3-6,9-10,12,29H,1-2,7-8,11H2,(H2,25,31)(H,26,27)

InChIKey

NJJDOHLBYJJWKC-UHFFFAOYSA-N

Compound name

[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methyl carbamate

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]+	501.12386	215.4
[M+Na]+	523.10580	225.9
[M-H]-	499.10930	218.7
[M+NH4]+	518.15040	216.2
[M+K]+	539.07974	217.4
[M+H-H2O]+	483.11384	206.1
[M+HCOO]-	545.11478	222.6
[M+CH3COO]-	559.13043	221.0
[M+Na-2H]-	521.09125	216.4
[M]+	500.11603	220.9
[M]-	500.11713	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.12386

215.4

[M+Na]+

523.10580

225.9

[M-H]-

499.10930

218.7

[M+NH4]+

518.15040

216.2

[M+K]+

539.07974

217.4

[M+H-H2O]+

483.11384

206.1

[M+HCOO]-

545.11478

222.6

[M+CH3COO]-

559.13043

221.0

[M+Na-2H]-

521.09125

216.4

[M]+

500.11603

220.9

[M]-

500.11713

220.9

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

Chembl1084662

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe