CID 479534

8-((s)-3-amino-pyrrolidin-1-yl)-1-ethyl-7-fluoro-9-methyl-4-oxo-4h-quinolizine-3-carboxylic acid

Structural Information

Molecular Formula
C17H20FN3O3
SMILES
CCC1=C2C(=C(C(=CN2C(=O)C(=C1)C(=O)O)F)N3CC[C@@H](C3)N)C
InChI
InChI=1S/C17H20FN3O3/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/h6,8,11H,3-5,7,19H2,1-2H3,(H,23,24)/t11-/m0/s1
InChIKey
RUSVIBDPIABXDY-NSHDSACASA-N
Compound name
8-[(3S)-3-aminopyrrolidin-1-yl]-1-ethyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

333.14886 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.15614 178.0
[M+Na]+ 356.13808 187.5
[M-H]- 332.14158 181.0
[M+NH4]+ 351.18268 191.5
[M+K]+ 372.11202 182.1
[M+H-H2O]+ 316.14612 169.4
[M+HCOO]- 378.14706 194.0
[M+CH3COO]- 392.16271 213.7
[M+Na-2H]- 354.12353 175.3
[M]+ 333.14831 176.5
[M]- 333.14941 176.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.