PubChemLite - Chembl4635095 (C23H25FN4O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H25FN4O5/c1-3-27-13-16(23(30)31)22(29)15-11-17(24)20(12-19(15)27)28-8-6-26(7-9-28)14-18(25-32-2)21-5-4-10-33-21/h4-5,10-13H,3,6-9,14H2,1-2H3,(H,30,31)/b25-18-

InChIKey

WOKJRJHQTHZROQ-BWAHOGKJSA-N

Compound name

1-ethyl-6-fluoro-7-[4-[(2Z)-2-(furan-2-yl)-2-methoxyiminoethyl]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]+	457.18818	208.5
[M+Na]+	479.17012	215.4
[M-H]-	455.17362	214.9
[M+NH4]+	474.21472	213.6
[M+K]+	495.14406	211.4
[M+H-H2O]+	439.17816	196.2
[M+HCOO]-	501.17910	222.8
[M+CH3COO]-	515.19475	236.1
[M+Na-2H]-	477.15557	206.5
[M]+	456.18035	211.0
[M]-	456.18145	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.18818

208.5

[M+Na]+

479.17012

215.4

[M-H]-

455.17362

214.9

[M+NH4]+

474.21472

213.6

[M+K]+

495.14406

211.4

[M+H-H2O]+

439.17816

196.2

[M+HCOO]-

501.17910

222.8

[M+CH3COO]-

515.19475

236.1

[M+Na-2H]-

477.15557

206.5

[M]+

456.18035

211.0

[M]-

456.18145

211.0

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

Chembl4635095

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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