PubChemLite - 1-(2,4-difluorophenyl)-7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (C23H22F3N3O4)

Structural Information

Molecular Formula

SMILES

CC1CN(CC(N1)C)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)F

InChI

InChI=1S/C23H22F3N3O4/c1-11-8-28(9-12(2)27-11)20-17(26)7-14-19(22(20)33-3)29(10-15(21(14)30)23(31)32)18-5-4-13(24)6-16(18)25/h4-7,10-12,27H,8-9H2,1-3H3,(H,31,32)

InChIKey

FCNLKZLHCHOQFT-UHFFFAOYSA-N

Compound name

1-(2,4-difluorophenyl)-7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-8-methoxy-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]+	462.16353	213.8
[M+Na]+	484.14547	223.7
[M-H]-	460.14897	214.7
[M+NH4]+	479.19007	218.1
[M+K]+	500.11941	215.7
[M+H-H2O]+	444.15351	199.9
[M+HCOO]-	506.15445	220.9
[M+CH3COO]-	520.17010	235.8
[M+Na-2H]-	482.13092	208.4
[M]+	461.15570	210.2
[M]-	461.15680	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.16353

213.8

[M+Na]+

484.14547

223.7

[M-H]-

460.14897

214.7

[M+NH4]+

479.19007

218.1

[M+K]+

500.11941

215.7

[M+H-H2O]+

444.15351

199.9

[M+HCOO]-

506.15445

220.9

[M+CH3COO]-

520.17010

235.8

[M+Na-2H]-

482.13092

208.4

[M]+

461.15570

210.2

[M]-

461.15680

210.2

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

1-(2,4-difluorophenyl)-7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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