PubChemLite - 3-quinolinecarboxylic acid, 1,4-dihydro-7-(3-amino-1-pyrrolidinyl)-6-fluoro-1-(2-fluoro-1,1-dimethylethyl)-4-oxo-, (s)-, monomethanesulfonate (C18H21F2N3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H21F2N3O3/c1-18(2,9-19)23-8-12(17(25)26)16(24)11-5-13(20)15(6-14(11)23)22-4-3-10(21)7-22/h5-6,8,10H,3-4,7,9,21H2,1-2H3,(H,25,26)/t10-/m0/s1

InChIKey

ICBSTQAYAUXVMT-JTQLQIEISA-N

Compound name

7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxoquinoline-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]+	366.16238	185.6
[M+Na]+	388.14432	194.1
[M-H]-	364.14782	186.9
[M+NH4]+	383.18892	197.4
[M+K]+	404.11826	188.6
[M+H-H2O]+	348.15236	176.3
[M+HCOO]-	410.15330	198.6
[M+CH3COO]-	424.16895	218.4
[M+Na-2H]-	386.12977	183.7
[M]+	365.15455	182.4
[M]-	365.15565	182.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.16238

185.6

[M+Na]+

388.14432

194.1

[M-H]-

364.14782

186.9

[M+NH4]+

383.18892

197.4

[M+K]+

404.11826

188.6

[M+H-H2O]+

348.15236

176.3

[M+HCOO]-

410.15330

198.6

[M+CH3COO]-

424.16895

218.4

[M+Na-2H]-

386.12977

183.7

[M]+

365.15455

182.4

[M]-

365.15565

182.4

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

3-quinolinecarboxylic acid, 1,4-dihydro-7-(3-amino-1-pyrrolidinyl)-6-fluoro-1-(2-fluoro-1,1-dimethylethyl)-4-oxo-, (s)-, monomethanesulfonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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