CID 479542

8-(3-amino-pyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-4-oxo-4h-quinolizine-3-carboxylic acid

Structural Information

Molecular Formula
C17H18FN3O3
SMILES
C1CC1C2=C3C=C(C(=CN3C(=O)C(=C2)C(=O)O)F)N4CCC(C4)N
InChI
InChI=1S/C17H18FN3O3/c18-13-8-21-14(6-15(13)20-4-3-10(19)7-20)11(9-1-2-9)5-12(16(21)22)17(23)24/h5-6,8-10H,1-4,7,19H2,(H,23,24)
InChIKey
ZGOQOTUKNFZREH-UHFFFAOYSA-N
Compound name
8-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-4-oxoquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

331.1332 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.14048 175.0
[M+Na]+ 354.12242 185.4
[M-H]- 330.12592 181.1
[M+NH4]+ 349.16702 183.4
[M+K]+ 370.09636 177.8
[M+H-H2O]+ 314.13046 166.6
[M+HCOO]- 376.13140 191.4
[M+CH3COO]- 390.14705 184.7
[M+Na-2H]- 352.10787 173.5
[M]+ 331.13265 174.4
[M]- 331.13375 174.4
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