PubChemLite - 3-quinolinecarboxylic acid, 5-(acetylamino)-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo- (C21H24F2N4O4)

Structural Information

Molecular Formula

SMILES

CC1CN(CC(N1)C)C2=C(C(=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)NC(=O)C)F

InChI

InChI=1S/C21H24F2N4O4/c1-9-6-26(7-10(2)24-9)19-15(22)17(25-11(3)28)14-18(16(19)23)27(12-4-5-12)8-13(20(14)29)21(30)31/h8-10,12,24H,4-7H2,1-3H3,(H,25,28)(H,30,31)

InChIKey

AJVLEMDFRLQROE-UHFFFAOYSA-N

Compound name

5-acetamido-1-cyclopropyl-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-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]+	435.18385	206.5
[M+Na]+	457.16579	216.0
[M-H]-	433.16929	208.7
[M+NH4]+	452.21039	207.5
[M+K]+	473.13973	207.0
[M+H-H2O]+	417.17383	195.8
[M+HCOO]-	479.17477	215.3
[M+CH3COO]-	493.19042	234.5
[M+Na-2H]-	455.15124	201.2
[M]+	434.17602	204.9
[M]-	434.17712	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.18385

206.5

[M+Na]+

457.16579

216.0

[M-H]-

433.16929

208.7

[M+NH4]+

452.21039

207.5

[M+K]+

473.13973

207.0

[M+H-H2O]+

417.17383

195.8

[M+HCOO]-

479.17477

215.3

[M+CH3COO]-

493.19042

234.5

[M+Na-2H]-

455.15124

201.2

[M]+

434.17602

204.9

[M]-

434.17712

204.9

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-(acetylamino)-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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