PubChemLite - Chembl4638968 (C29H29FN4O5)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C/C(=N/OCC4=CC=CC=C4)/C5=CC=CO5)F)C(=O)O

InChI

InChI=1S/C29H29FN4O5/c1-2-33-17-22(29(36)37)28(35)21-15-23(30)26(16-25(21)33)34-12-10-32(11-13-34)18-24(27-9-6-14-38-27)31-39-19-20-7-4-3-5-8-20/h3-9,14-17H,2,10-13,18-19H2,1H3,(H,36,37)/b31-24-

InChIKey

FYMPHXVQQVFRRV-QLTSDVKISA-N

Compound name

1-ethyl-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]+	533.21948	228.2
[M+Na]+	555.20142	233.2
[M-H]-	531.20492	237.0
[M+NH4]+	550.24602	229.3
[M+K]+	571.17536	228.0
[M+H-H2O]+	515.20946	213.9
[M+HCOO]-	577.21040	241.3
[M+CH3COO]-	591.22605	233.8
[M+Na-2H]-	553.18687	225.3
[M]+	532.21165	229.8
[M]-	532.21275	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.21948

228.2

[M+Na]+

555.20142

233.2

[M-H]-

531.20492

237.0

[M+NH4]+

550.24602

229.3

[M+K]+

571.17536

228.0

[M+H-H2O]+

515.20946

213.9

[M+HCOO]-

577.21040

241.3

[M+CH3COO]-

591.22605

233.8

[M+Na-2H]-

553.18687

225.3

[M]+

532.21165

229.8

[M]-

532.21275

229.8

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

Chembl4638968

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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