PubChemLite - 3-quinolinecarboxylic acid, 5-amino-1-cyclopropyl-7-[3,5-dimethyl-4-[(2e)-2-[(4-pyridinylcarbonyl)imino]propyl]-1-piperazinyl]-6-fluoro-1,4-dihydro-4-oxo- (C28H31FN6O4)

Structural Information

Molecular Formula

SMILES

CC1CN(CC(N1CC(=NC(=O)C2=CC=NC=C2)C)C)C3=C(C(=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)N)F

InChI

InChI=1S/C28H31FN6O4/c1-15(32-27(37)18-6-8-31-9-7-18)11-34-16(2)12-33(13-17(34)3)22-10-21-23(25(30)24(22)29)26(36)20(28(38)39)14-35(21)19-4-5-19/h6-10,14,16-17,19H,4-5,11-13,30H2,1-3H3,(H,38,39)

InChIKey

ZIYZGBLZPPKYAO-UHFFFAOYSA-N

Compound name

5-amino-1-cyclopropyl-7-[3,5-dimethyl-4-[2-(pyridine-4-carbonylimino)propyl]piperazin-1-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]+	535.24638	237.3
[M+Na]+	557.22832	244.5
[M-H]-	533.23182	243.7
[M+NH4]+	552.27292	233.0
[M+K]+	573.20226	235.5
[M+H-H2O]+	517.23636	224.9
[M+HCOO]-	579.23730	247.3
[M+CH3COO]-	593.25295	258.6
[M+Na-2H]-	555.21377	231.2
[M]+	534.23855	237.3
[M]-	534.23965	237.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.24638

237.3

[M+Na]+

557.22832

244.5

[M-H]-

533.23182

243.7

[M+NH4]+

552.27292

233.0

[M+K]+

573.20226

235.5

[M+H-H2O]+

517.23636

224.9

[M+HCOO]-

579.23730

247.3

[M+CH3COO]-

593.25295

258.6

[M+Na-2H]-

555.21377

231.2

[M]+

534.23855

237.3

[M]-

534.23965

237.3

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

3-quinolinecarboxylic acid, 5-amino-1-cyclopropyl-7-[3,5-dimethyl-4-[(2e)-2-[(4-pyridinylcarbonyl)imino]propyl]-1-piperazinyl]-6-fluoro-1,4-dihydro-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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