PubChemLite - Chembl4632875 (C24H25FN4O5)

Structural Information

Molecular Formula

SMILES

CO/N=C(/CN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F)\C5=CC=CO5

InChI

InChI=1S/C24H25FN4O5/c1-33-26-19(22-3-2-10-34-22)14-27-6-8-28(9-7-27)21-12-20-16(11-18(21)25)23(30)17(24(31)32)13-29(20)15-4-5-15/h2-3,10-13,15H,4-9,14H2,1H3,(H,31,32)/b26-19-

InChIKey

CZXHVGXWEAPQIF-XHPQRKPJSA-N

Compound name

1-cyclopropyl-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]+	469.18818	212.3
[M+Na]+	491.17012	220.5
[M-H]-	467.17362	221.6
[M+NH4]+	486.21472	212.5
[M+K]+	507.14406	214.6
[M+H-H2O]+	451.17816	201.0
[M+HCOO]-	513.17910	226.7
[M+CH3COO]-	527.19475	219.3
[M+Na-2H]-	489.15557	209.8
[M]+	468.18035	216.1
[M]-	468.18145	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.18818

212.3

[M+Na]+

491.17012

220.5

[M-H]-

467.17362

221.6

[M+NH4]+

486.21472

212.5

[M+K]+

507.14406

214.6

[M+H-H2O]+

451.17816

201.0

[M+HCOO]-

513.17910

226.7

[M+CH3COO]-

527.19475

219.3

[M+Na-2H]-

489.15557

209.8

[M]+

468.18035

216.1

[M]-

468.18145

216.1

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

Chembl4632875

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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