PubChemLite - 1,8-naphthyridine-3-carboxylic acid, 1,4-dihydro-7-(3-amino-4-methyl-1-pyrrolidinyl)-1-(1,1-dimethylethyl)-6-fluoro-4-oxo-, (3s-trans)-, monomethanesulfonate (C18H23FN4O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN(C[C@@H]1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C(C)(C)C)C(=O)O)F

InChI

InChI=1S/C18H23FN4O3/c1-9-6-22(8-13(9)20)16-12(19)5-10-14(24)11(17(25)26)7-23(15(10)21-16)18(2,3)4/h5,7,9,13H,6,8,20H2,1-4H3,(H,25,26)/t9-,13-/m0/s1

InChIKey

NXKOWQUWRFWFDS-ZANVPECISA-N

Compound name

7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-tert-butyl-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]+	363.18268	187.0
[M+Na]+	385.16462	196.7
[M+NH4]+	380.20922	190.8
[M+K]+	401.13856	195.1
[M-H]-	361.16812	186.0
[M+Na-2H]-	383.15007	188.2
[M]+	362.17485	187.7
[M]-	362.17595	187.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.18268

187.0

[M+Na]+

385.16462

196.7

[M+NH4]+

380.20922

190.8

[M+K]+

401.13856

195.1

[M-H]-

361.16812

186.0

[M+Na-2H]-

383.15007

188.2

[M]+

362.17485

187.7

[M]-

362.17595

187.7

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

1,8-naphthyridine-3-carboxylic acid, 1,4-dihydro-7-(3-amino-4-methyl-1-pyrrolidinyl)-1-(1,1-dimethylethyl)-6-fluoro-4-oxo-, (3s-trans)-, monomethanesulfonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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