PubChemLite - 1-cyclopropyl-6-fluoro-7-[4-[(2e)-2-hydroxyimino-2-phenyl-ethyl]piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid (C25H25FN4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H25FN4O4/c26-20-12-18-22(30(17-6-7-17)14-19(24(18)31)25(32)33)13-23(20)29-10-8-28(9-11-29)15-21(27-34)16-4-2-1-3-5-16/h1-5,12-14,17,34H,6-11,15H2,(H,32,33)/b27-21-

InChIKey

OEYOUPISRNWQTP-MEFGMAGPSA-N

Compound name

1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-hydroxyimino-2-phenylethyl]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]+	465.19325	213.1
[M+Na]+	487.17519	219.6
[M-H]-	463.17869	219.3
[M+NH4]+	482.21979	212.0
[M+K]+	503.14913	211.5
[M+H-H2O]+	447.18323	200.7
[M+HCOO]-	509.18417	224.6
[M+CH3COO]-	523.19982	218.2
[M+Na-2H]-	485.16064	211.3
[M]+	464.18542	211.3
[M]-	464.18652	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.19325

213.1

[M+Na]+

487.17519

219.6

[M-H]-

463.17869

219.3

[M+NH4]+

482.21979

212.0

[M+K]+

503.14913

211.5

[M+H-H2O]+

447.18323

200.7

[M+HCOO]-

509.18417

224.6

[M+CH3COO]-

523.19982

218.2

[M+Na-2H]-

485.16064

211.3

[M]+

464.18542

211.3

[M]-

464.18652

211.3

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-7-[4-[(2e)-2-hydroxyimino-2-phenyl-ethyl]piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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