PubChemLite - 1,8-naphthyridine-3-carboxylic acid, 1,4-dihydro-7-(3-amino-1-pyrrolidinyl)-6-fluoro-1-(4-fluorophenyl)-5-methyl-4-oxo-, hydrochloride, hydrate (1:1:1), (s)- (C20H18F2N4O3)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=O)C(=CN(C2=NC(=C1F)N3CC[C@@H](C3)N)C4=CC=C(C=C4)F)C(=O)O

InChI

InChI=1S/C20H18F2N4O3/c1-10-15-17(27)14(20(28)29)9-26(13-4-2-11(21)3-5-13)18(15)24-19(16(10)22)25-7-6-12(23)8-25/h2-5,9,12H,6-8,23H2,1H3,(H,28,29)/t12-/m0/s1

InChIKey

XHBKSVZAJLCLRB-LBPRGKRZSA-N

Compound name

7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(4-fluorophenyl)-5-methyl-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]+	401.14198	195.0
[M+Na]+	423.12392	205.2
[M-H]-	399.12742	198.9
[M+NH4]+	418.16852	203.8
[M+K]+	439.09786	197.8
[M+H-H2O]+	383.13196	183.3
[M+HCOO]-	445.13290	208.7
[M+CH3COO]-	459.14855	203.4
[M+Na-2H]-	421.10937	191.6
[M]+	400.13415	191.9
[M]-	400.13525	191.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.14198

195.0

[M+Na]+

423.12392

205.2

[M-H]-

399.12742

198.9

[M+NH4]+

418.16852

203.8

[M+K]+

439.09786

197.8

[M+H-H2O]+

383.13196

183.3

[M+HCOO]-

445.13290

208.7

[M+CH3COO]-

459.14855

203.4

[M+Na-2H]-

421.10937

191.6

[M]+

400.13415

191.9

[M]-

400.13525

191.9

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-1-pyrrolidinyl)-6-fluoro-1-(4-fluorophenyl)-5-methyl-4-oxo-, hydrochloride, hydrate (1:1:1), (s)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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