PubChemLite - 3-quinolinecarboxylic acid, 6-fluoro-1,4-dihydro-7-[4-[(8-hydroxy-2-quinolinyl)methyl]-1-piperazinyl]-1-(4-nitrophenyl)-4-oxo- (C30H24FN5O6)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC2=NC3=C(C=CC=C3O)C=C2)C4=C(C=C5C(=C4)N(C=C(C5=O)C(=O)O)C6=CC=C(C=C6)[N+](=O)[O-])F

InChI

InChI=1S/C30H24FN5O6/c31-24-14-22-25(35(17-23(29(22)38)30(39)40)20-6-8-21(9-7-20)36(41)42)15-26(24)34-12-10-33(11-13-34)16-19-5-4-18-2-1-3-27(37)28(18)32-19/h1-9,14-15,17,37H,10-13,16H2,(H,39,40)

InChIKey

JUNMQHKBGCERBG-UHFFFAOYSA-N

Compound name

6-fluoro-7-[4-[(8-hydroxyquinolin-2-yl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)-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]+	570.17838	234.7
[M+Na]+	592.16032	238.7
[M-H]-	568.16382	239.9
[M+NH4]+	587.20492	230.8
[M+K]+	608.13426	226.9
[M+H-H2O]+	552.16836	222.0
[M+HCOO]-	614.16930	242.0
[M+CH3COO]-	628.18495	247.5
[M+Na-2H]-	590.14577	237.7
[M]+	569.17055	230.3
[M]-	569.17165	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.17838

234.7

[M+Na]+

592.16032

238.7

[M-H]-

568.16382

239.9

[M+NH4]+

587.20492

230.8

[M+K]+

608.13426

226.9

[M+H-H2O]+

552.16836

222.0

[M+HCOO]-

614.16930

242.0

[M+CH3COO]-

628.18495

247.5

[M+Na-2H]-

590.14577

237.7

[M]+

569.17055

230.3

[M]-

569.17165

230.3

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

3-quinolinecarboxylic acid, 6-fluoro-1,4-dihydro-7-[4-[(8-hydroxy-2-quinolinyl)methyl]-1-piperazinyl]-1-(4-nitrophenyl)-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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