PubChemLite - 3-quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-7-[4-[(2z)-2-(2-furanyl)-2-[(phenylmethoxy)imino]ethyl]-1-piperazinyl]-1,4-dihydro-4-oxo- (C30H29FN4O5)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)C/C(=N/OCC5=CC=CC=C5)/C6=CC=CO6)F)C(=O)O

InChI

InChI=1S/C30H29FN4O5/c31-24-15-22-26(35(21-8-9-21)17-23(29(22)36)30(37)38)16-27(24)34-12-10-33(11-13-34)18-25(28-7-4-14-39-28)32-40-19-20-5-2-1-3-6-20/h1-7,14-17,21H,8-13,18-19H2,(H,37,38)/b32-25-

InChIKey

CCPHTIFTQMYPTH-MKCFTUBBSA-N

Compound name

1-cyclopropyl-6-fluoro-7-[4-[(2Z)-2-(furan-2-yl)-2-phenylmethoxyiminoethyl]piperazin-1-yl]-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]+	545.21948	228.2
[M+Na]+	567.20142	234.4
[M-H]-	543.20492	239.4
[M+NH4]+	562.24602	224.5
[M+K]+	583.17536	228.0
[M+H-H2O]+	527.20946	215.3
[M+HCOO]-	589.21040	241.6
[M+CH3COO]-	603.22605	233.3
[M+Na-2H]-	565.18687	225.0
[M]+	544.21165	230.9
[M]-	544.21275	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.21948

228.2

[M+Na]+

567.20142

234.4

[M-H]-

543.20492

239.4

[M+NH4]+

562.24602

224.5

[M+K]+

583.17536

228.0

[M+H-H2O]+

527.20946

215.3

[M+HCOO]-

589.21040

241.6

[M+CH3COO]-

603.22605

233.3

[M+Na-2H]-

565.18687

225.0

[M]+

544.21165

230.9

[M]-

544.21275

230.9

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

3-quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-7-[4-[(2z)-2-(2-furanyl)-2-[(phenylmethoxy)imino]ethyl]-1-piperazinyl]-1,4-dihydro-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe