PubChemLite - 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(e)-4-piperazin-1-ylbut-2-enyl]piperazin-1-yl]quinoline-3-carboxylic acid (C25H32FN5O3)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)C/C=C/CN5CCNCC5)F)C(=O)O

InChI

InChI=1S/C25H32FN5O3/c26-21-15-19-22(31(18-3-4-18)17-20(24(19)32)25(33)34)16-23(21)30-13-11-29(12-14-30)8-2-1-7-28-9-5-27-6-10-28/h1-2,15-18,27H,3-14H2,(H,33,34)/b2-1+

InChIKey

UYGACPAZGZFQPG-OWOJBTEDSA-N

Compound name

1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(E)-4-piperazin-1-ylbut-2-enyl]piperazin-1-yl]quinoline-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]+	470.25621	228.0
[M+Na]+	492.23815	232.7
[M-H]-	468.24165	228.9
[M+NH4]+	487.28275	223.6
[M+K]+	508.21209	221.9
[M+H-H2O]+	452.24619	214.1
[M+HCOO]-	514.24713	230.9
[M+CH3COO]-	528.26278	229.6
[M+Na-2H]-	490.22360	222.0
[M]+	469.24838	220.9
[M]-	469.24948	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.25621

228.0

[M+Na]+

492.23815

232.7

[M-H]-

468.24165

228.9

[M+NH4]+

487.28275

223.6

[M+K]+

508.21209

221.9

[M+H-H2O]+

452.24619

214.1

[M+HCOO]-

514.24713

230.9

[M+CH3COO]-

528.26278

229.6

[M+Na-2H]-

490.22360

222.0

[M]+

469.24838

220.9

[M]-

469.24948

220.9

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

1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(e)-4-piperazin-1-ylbut-2-enyl]piperazin-1-yl]quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe