PubChemLite - 7-[6-(aminomethyl)-4-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (C22H19F3N4O3)

Structural Information

Molecular Formula

SMILES

CC1C2C(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/C22H19F3N4O3/c1-9-18-12(6-26)13(18)7-28(9)21-16(25)5-11-19(30)14(22(31)32)8-29(20(11)27-21)17-3-2-10(23)4-15(17)24/h2-5,8-9,12-13,18H,6-7,26H2,1H3,(H,31,32)

InChIKey

NCSHQODRFBIMCG-UHFFFAOYSA-N

Compound name

7-[6-(aminomethyl)-2-methyl-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]+	445.14821	206.7
[M+Na]+	467.13015	219.9
[M-H]-	443.13365	210.5
[M+NH4]+	462.17475	210.7
[M+K]+	483.10409	209.2
[M+H-H2O]+	427.13819	195.6
[M+HCOO]-	489.13913	218.5
[M+CH3COO]-	503.15478	214.0
[M+Na-2H]-	465.11560	201.8
[M]+	444.14038	207.8
[M]-	444.14148	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.14821

206.7

[M+Na]+

467.13015

219.9

[M-H]-

443.13365

210.5

[M+NH4]+

462.17475

210.7

[M+K]+

483.10409

209.2

[M+H-H2O]+

427.13819

195.6

[M+HCOO]-

489.13913

218.5

[M+CH3COO]-

503.15478

214.0

[M+Na-2H]-

465.11560

201.8

[M]+

444.14038

207.8

[M]-

444.14148

207.8

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

7-[6-(aminomethyl)-4-methyl-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

Patent stripe