PubChemLite - 3-quinolinecarboxylic acid, 7-(3-ethyl-1-piperazinyl)-6-fluoro-1-[(1r,2s)-2-fluorocyclopropyl]-1,4-dihydro-8-methoxy-4-oxo- (C20H23F2N3O4)

Structural Information

Molecular Formula

SMILES

CCC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)[C@@H]4C[C@@H]4F)F

InChI

InChI=1S/C20H23F2N3O4/c1-3-10-8-24(5-4-23-10)17-14(22)6-11-16(19(17)29-2)25(15-7-13(15)21)9-12(18(11)26)20(27)28/h6,9-10,13,15,23H,3-5,7-8H2,1-2H3,(H,27,28)/t10?,13-,15+/m0/s1

InChIKey

FQUMGYWZCLSCCN-HQPFYNDMSA-N

Compound name

7-(3-ethylpiperazin-1-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-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]+	408.17293	201.4
[M+Na]+	430.15487	211.3
[M-H]-	406.15837	203.3
[M+NH4]+	425.19947	203.6
[M+K]+	446.12881	202.6
[M+H-H2O]+	390.16291	190.0
[M+HCOO]-	452.16385	210.3
[M+CH3COO]-	466.17950	225.4
[M+Na-2H]-	428.14032	197.3
[M]+	407.16510	200.7
[M]-	407.16620	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.17293

201.4

[M+Na]+

430.15487

211.3

[M-H]-

406.15837

203.3

[M+NH4]+

425.19947

203.6

[M+K]+

446.12881

202.6

[M+H-H2O]+

390.16291

190.0

[M+HCOO]-

452.16385

210.3

[M+CH3COO]-

466.17950

225.4

[M+Na-2H]-

428.14032

197.3

[M]+

407.16510

200.7

[M]-

407.16620

200.7

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

3-quinolinecarboxylic acid, 7-(3-ethyl-1-piperazinyl)-6-fluoro-1-[(1r,2s)-2-fluorocyclopropyl]-1,4-dihydro-8-methoxy-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe