CID 479531

Chembl16556

Structural Information

Molecular Formula

C₁₇H₁₈FN₃O₃

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C=C)F)N3CC[C@@H](C3)N

InChI

InChI=1S/C17H18FN3O3/c1-3-10-6-12(17(23)24)16(22)21-8-13(18)15(9(2)14(10)21)20-5-4-11(19)7-20/h3,6,8,11H,1,4-5,7,19H2,2H3,(H,23,24)/t11-/m0/s1

InChIKey

JOVATSDVQSERQI-NSHDSACASA-N

Compound name

8-[(3S)-3-aminopyrrolidin-1-yl]-1-ethenyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 331.1332 Da
Monoisotopic Mass: -1.5
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]+	332.140476	176.9
[M+Na]+	354.122418	186.7
[M-H]-	330.125924	179.9
[M+NH4]+	349.167023	190.3
[M+K]+	370.096358	180.6
[M+H-H2O]+	314.130460	168.3
[M+HCOO]-	376.131401	193.1
[M+CH3COO]-	390.147051	212.9
[M+Na-2H]-	352.107866	174.2
[M]+	331.13265142	174.6
[M]-	331.13374858	174.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.