PubChemLite - 3-quinolinecarboxylic acid, 7-(3-amino-1-azetidinyl)-1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-1,4-dihydro-4-oxo- (C18H14F3N5O3)

Structural Information

Molecular Formula

SMILES

C1C(CN1C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C(=N4)N)F)F)F)N

InChI

InChI=1S/C18H14F3N5O3/c19-10-1-8-13(3-14(10)25-4-7(22)5-25)26(6-9(15(8)27)18(28)29)17-12(21)2-11(20)16(23)24-17/h1-3,6-7H,4-5,22H2,(H2,23,24)(H,28,29)

InChIKey

SVWNYHUOGHXSEA-UHFFFAOYSA-N

Compound name

7-(3-aminoazetidin-1-yl)-1-(6-amino-3,5-difluoropyridin-2-yl)-6-fluoro-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]+	406.11218	204.5
[M+Na]+	428.09412	213.9
[M-H]-	404.09762	206.0
[M+NH4]+	423.13872	204.5
[M+K]+	444.06806	210.3
[M+H-H2O]+	388.10216	185.0
[M+HCOO]-	450.10310	216.3
[M+CH3COO]-	464.11875	232.4
[M+Na-2H]-	426.07957	200.8
[M]+	405.10435	208.1
[M]-	405.10545	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.11218

204.5

[M+Na]+

428.09412

213.9

[M-H]-

404.09762

206.0

[M+NH4]+

423.13872

204.5

[M+K]+

444.06806

210.3

[M+H-H2O]+

388.10216

185.0

[M+HCOO]-

450.10310

216.3

[M+CH3COO]-

464.11875

232.4

[M+Na-2H]-

426.07957

200.8

[M]+

405.10435

208.1

[M]-

405.10545

208.1

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

3-quinolinecarboxylic acid, 7-(3-amino-1-azetidinyl)-1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-1,4-dihydro-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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