PubChemLite - Chembl4632725 (C23H23FN4O5)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)C/C(=N/O)/C5=CC=CO5)F)C(=O)O

InChI

InChI=1S/C23H23FN4O5/c24-17-10-15-19(28(14-3-4-14)12-16(22(15)29)23(30)31)11-20(17)27-7-5-26(6-8-27)13-18(25-32)21-2-1-9-33-21/h1-2,9-12,14,32H,3-8,13H2,(H,30,31)/b25-18-

InChIKey

RGHPPYXTRUKBGB-BWAHOGKJSA-N

Compound name

1-cyclopropyl-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]+	455.17253	206.5
[M+Na]+	477.15447	214.8
[M-H]-	453.15797	214.8
[M+NH4]+	472.19907	206.7
[M+K]+	493.12841	208.3
[M+H-H2O]+	437.16251	195.8
[M+HCOO]-	499.16345	219.9
[M+CH3COO]-	513.17910	213.4
[M+Na-2H]-	475.13992	204.4
[M]+	454.16470	208.5
[M]-	454.16580	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.17253

206.5

[M+Na]+

477.15447

214.8

[M-H]-

453.15797

214.8

[M+NH4]+

472.19907

206.7

[M+K]+

493.12841

208.3

[M+H-H2O]+

437.16251

195.8

[M+HCOO]-

499.16345

219.9

[M+CH3COO]-

513.17910

213.4

[M+Na-2H]-

475.13992

204.4

[M]+

454.16470

208.5

[M]-

454.16580

208.5

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

Chembl4632725

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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