PubChemLite - Kb-5246 (C18H16FN3O4S)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=C(C=C3C4=C2OCC5=CSC(=C(C3=O)C(=O)O)N54)F

InChI

InChI=1S/C18H16FN3O4S/c1-20-2-4-21(5-3-20)14-11(19)6-10-13-16(14)26-7-9-8-27-17(22(9)13)12(15(10)23)18(24)25/h6,8H,2-5,7H2,1H3,(H,24,25)

InChIKey

CZMUHORENWPRBQ-UHFFFAOYSA-N

Compound name

6-fluoro-5-(4-methylpiperazin-1-yl)-9-oxo-3-oxa-12-thia-14-azatetracyclo[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]+	390.09184	187.7
[M+Na]+	412.07378	200.7
[M+NH4]+	407.11838	194.3
[M+K]+	428.04772	194.9
[M-H]-	388.07728	189.2
[M+Na-2H]-	410.05923	188.1
[M]+	389.08401	190.3
[M]-	389.08511	190.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.09184

187.7

[M+Na]+

412.07378

200.7

[M+NH4]+

407.11838

194.3

[M+K]+

428.04772

194.9

[M-H]-

388.07728

189.2

[M+Na-2H]-

410.05923

188.1

[M]+

389.08401

190.3

[M]-

389.08511

190.3

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

Kb-5246

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe