PubChemLite - 7-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (C21H17F3N4O3)

Structural Information

Molecular Formula

SMILES

C1C2C(C2CN)CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F

InChI

InChI=1S/C21H17F3N4O3/c22-9-1-2-17(15(23)3-9)28-8-14(21(30)31)18(29)10-4-16(24)20(26-19(10)28)27-6-12-11(5-25)13(12)7-27/h1-4,8,11-13H,5-7,25H2,(H,30,31)

InChIKey

FVTXDJPMLAMOHQ-UHFFFAOYSA-N

Compound name

7-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-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]+	431.13255	201.4
[M+Na]+	453.11449	214.4
[M-H]-	429.11799	205.1
[M+NH4]+	448.15909	205.8
[M+K]+	469.08843	203.8
[M+H-H2O]+	413.12253	190.3
[M+HCOO]-	475.12347	213.7
[M+CH3COO]-	489.13912	209.0
[M+Na-2H]-	451.09994	197.8
[M]+	430.12472	201.8
[M]-	430.12582	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.13255

201.4

[M+Na]+

453.11449

214.4

[M-H]-

429.11799

205.1

[M+NH4]+

448.15909

205.8

[M+K]+

469.08843

203.8

[M+H-H2O]+

413.12253

190.3

[M+HCOO]-

475.12347

213.7

[M+CH3COO]-

489.13912

209.0

[M+Na-2H]-

451.09994

197.8

[M]+

430.12472

201.8

[M]-

430.12582

201.8

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

7-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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