PubChemLite - Chembl4644055 (C22H23FN4O5)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C/C(=N/O)/C4=CC=CO4)F)C(=O)O

InChI

InChI=1S/C22H23FN4O5/c1-2-26-12-15(22(29)30)21(28)14-10-16(23)19(11-18(14)26)27-7-5-25(6-8-27)13-17(24-31)20-4-3-9-32-20/h3-4,9-12,31H,2,5-8,13H2,1H3,(H,29,30)/b24-17-

InChIKey

RBKZCTFGDRKBRR-ULJHMMPZSA-N

Compound name

1-ethyl-6-fluoro-7-[4-[(2Z)-2-(furan-2-yl)-2-hydroxyiminoethyl]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]+	443.17253	204.0
[M+Na]+	465.15447	211.0
[M-H]-	441.15797	209.4
[M+NH4]+	460.19907	209.1
[M+K]+	481.12841	206.5
[M+H-H2O]+	425.16251	192.3
[M+HCOO]-	487.16345	217.3
[M+CH3COO]-	501.17910	231.2
[M+Na-2H]-	463.13992	202.3
[M]+	442.16470	204.6
[M]-	442.16580	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.17253

204.0

[M+Na]+

465.15447

211.0

[M-H]-

441.15797

209.4

[M+NH4]+

460.19907

209.1

[M+K]+

481.12841

206.5

[M+H-H2O]+

425.16251

192.3

[M+HCOO]-

487.16345

217.3

[M+CH3COO]-

501.17910

231.2

[M+Na-2H]-

463.13992

202.3

[M]+

442.16470

204.6

[M]-

442.16580

204.6

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

Chembl4644055

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe