PubChemLite - 6-fluoro-7-[(3s)-3-amino-1-pyrrolidinyl]-1-(2-naphthyl)-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid methanesulfonate (C23H19FN4O3)

Structural Information

Molecular Formula

SMILES

C1CN(C[C@H]1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=CC5=CC=CC=C5C=C4)C(=O)O)F

InChI

InChI=1S/C23H19FN4O3/c24-19-10-17-20(29)18(23(30)31)12-28(16-6-5-13-3-1-2-4-14(13)9-16)21(17)26-22(19)27-8-7-15(25)11-27/h1-6,9-10,12,15H,7-8,11,25H2,(H,30,31)/t15-/m0/s1

InChIKey

CVNSOUKHFATZSC-HNNXBMFYSA-N

Compound name

7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-naphthalen-2-yl-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]+	419.15138	199.7
[M+Na]+	441.13332	209.5
[M-H]-	417.13682	205.5
[M+NH4]+	436.17792	208.1
[M+K]+	457.10726	201.5
[M+H-H2O]+	401.14136	187.8
[M+HCOO]-	463.14230	214.2
[M+CH3COO]-	477.15795	207.9
[M+Na-2H]-	439.11877	199.8
[M]+	418.14355	198.2
[M]-	418.14465	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.15138

199.7

[M+Na]+

441.13332

209.5

[M-H]-

417.13682

205.5

[M+NH4]+

436.17792

208.1

[M+K]+

457.10726

201.5

[M+H-H2O]+

401.14136

187.8

[M+HCOO]-

463.14230

214.2

[M+CH3COO]-

477.15795

207.9

[M+Na-2H]-

439.11877

199.8

[M]+

418.14355

198.2

[M]-

418.14465

198.2

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

6-fluoro-7-[(3s)-3-amino-1-pyrrolidinyl]-1-(2-naphthyl)-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid methanesulfonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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