PubChemLite - 1,8-naphthyridine-3-carboxylic acid, 7-[(3s)-3-amino-1-pyrrolidinyl]-6-fluoro-1-(2-fluoro-1,1-dimethylethyl)-1,4-dihydro-4-oxo- (C17H20F2N4O3)

Structural Information

Molecular Formula

SMILES

CC(C)(CF)N1C=C(C(=O)C2=CC(=C(N=C21)N3CC[C@@H](C3)N)F)C(=O)O

InChI

InChI=1S/C17H20F2N4O3/c1-17(2,8-18)23-7-11(16(25)26)13(24)10-5-12(19)15(21-14(10)23)22-4-3-9(20)6-22/h5,7,9H,3-4,6,8,20H2,1-2H3,(H,25,26)/t9-/m0/s1

InChIKey

KEBJQXZIQGPXAM-VIFPVBQESA-N

Compound name

7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(1-fluoro-2-methylpropan-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]+	367.15764	186.3
[M+Na]+	389.13958	195.2
[M-H]-	365.14308	186.5
[M+NH4]+	384.18418	196.7
[M+K]+	405.11352	189.6
[M+H-H2O]+	349.14762	176.4
[M+HCOO]-	411.14856	198.2
[M+CH3COO]-	425.16421	218.2
[M+Na-2H]-	387.12503	184.8
[M]+	366.14981	183.2
[M]-	366.15091	183.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.15764

186.3

[M+Na]+

389.13958

195.2

[M-H]-

365.14308

186.5

[M+NH4]+

384.18418

196.7

[M+K]+

405.11352

189.6

[M+H-H2O]+

349.14762

176.4

[M+HCOO]-

411.14856

198.2

[M+CH3COO]-

425.16421

218.2

[M+Na-2H]-

387.12503

184.8

[M]+

366.14981

183.2

[M]-

366.15091

183.2

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, 7-[(3s)-3-amino-1-pyrrolidinyl]-6-fluoro-1-(2-fluoro-1,1-dimethylethyl)-1,4-dihydro-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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