PubChemLite - Tetracyclic quinolone no. 5290 (C19H19FN4O3S)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=C(C=C3C4=C2N(CC5=CSC(=C(C3=O)C(=O)O)N54)C)F

InChI

InChI=1S/C19H19FN4O3S/c1-21-3-5-23(6-4-21)15-12(20)7-11-14-16(15)22(2)8-10-9-28-18(24(10)14)13(17(11)25)19(26)27/h7,9H,3-6,8H2,1-2H3,(H,26,27)

InChIKey

BYKFTGDYZYPUOQ-UHFFFAOYSA-N

Compound name

6-fluoro-3-methyl-5-(4-methylpiperazin-1-yl)-9-oxo-12-thia-3,14-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaene-10-carboxylic acid

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]+	403.12346	194.5
[M+Na]+	425.10540	204.8
[M-H]-	401.10890	195.2
[M+NH4]+	420.15000	205.7
[M+K]+	441.07934	198.2
[M+H-H2O]+	385.11344	185.3
[M+HCOO]-	447.11438	198.5
[M+CH3COO]-	461.13003	202.3
[M+Na-2H]-	423.09085	193.1
[M]+	402.11563	197.9
[M]-	402.11673	197.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.12346

194.5

[M+Na]+

425.10540

204.8

[M-H]-

401.10890

195.2

[M+NH4]+

420.15000

205.7

[M+K]+

441.07934

198.2

[M+H-H2O]+

385.11344

185.3

[M+HCOO]-

447.11438

198.5

[M+CH3COO]-

461.13003

202.3

[M+Na-2H]-

423.09085

193.1

[M]+

402.11563

197.9

[M]-

402.11673

197.9

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

Tetracyclic quinolone no. 5290

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe