CID 14672026

Chembl16051

Structural Information

Molecular Formula

C₁₇H₁₈FN₃O₄

SMILES

C1CC1N2C=C(C(=O)C3=C(C(=C(C=C32)N4CCNCC4)F)O)C(=O)O

InChI

InChI=1S/C17H18FN3O4/c18-14-12(20-5-3-19-4-6-20)7-11-13(16(14)23)15(22)10(17(24)25)8-21(11)9-1-2-9/h7-9,19,23H,1-6H2,(H,24,25)

InChIKey

LBSJLFXLZZDFBN-UHFFFAOYSA-N

Compound name

1-cyclopropyl-6-fluoro-5-hydroxy-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 347.12814 Da
Monoisotopic Mass: -1.4
XlogP (predicted)

Profile

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]+	348.135416	185.0
[M+Na]+	370.117358	194.3
[M-H]-	346.120864	186.9
[M+NH4]+	365.161963	188.5
[M+K]+	386.091298	186.0
[M+H-H2O]+	330.125400	175.1
[M+HCOO]-	392.126341	194.8
[M+CH3COO]-	406.141991	192.1
[M+Na-2H]-	368.102806	184.2
[M]+	347.12759142	182.0
[M]-	347.12868858	182.0

Literature stripe

literature stripe

Patent stripe

patents stripe