CID 479543

8-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-7,9-difluoro-4-oxo-quinolizine-3-carboxylic acid

Structural Information

Molecular Formula
C17H17F2N3O3
SMILES
C1CC1C2=C3C(=C(C(=CN3C(=O)C(=C2)C(=O)O)F)N4CCC(C4)N)F
InChI
InChI=1S/C17H17F2N3O3/c18-12-7-22-14(13(19)15(12)21-4-3-9(20)6-21)10(8-1-2-8)5-11(16(22)23)17(24)25/h5,7-9H,1-4,6,20H2,(H,24,25)
InChIKey
HKOGEICSVKWRJI-UHFFFAOYSA-N
Compound name
8-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-7,9-difluoro-4-oxoquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

349.1238 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.13108 177.0
[M+Na]+ 372.11302 188.1
[M-H]- 348.11652 182.0
[M+NH4]+ 367.15762 184.8
[M+K]+ 388.08696 180.0
[M+H-H2O]+ 332.12106 167.8
[M+HCOO]- 394.12200 192.2
[M+CH3COO]- 408.13765 216.7
[M+Na-2H]- 370.09847 174.2
[M]+ 349.12325 175.7
[M]- 349.12435 175.8
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

patents stripe