CID 479544

Chembl322445

Structural Information

Molecular Formula
C17H17ClFN3O3
SMILES
C1CC1C2=C3C(=C(C(=CN3C(=O)C(=C2)C(=O)O)F)N4CCC(C4)N)Cl
InChI
InChI=1S/C17H17ClFN3O3/c18-13-14-10(8-1-2-8)5-11(17(24)25)16(23)22(14)7-12(19)15(13)21-4-3-9(20)6-21/h5,7-9H,1-4,6,20H2,(H,24,25)
InChIKey
ZNYYQZSGLBWMDX-UHFFFAOYSA-N
Compound name
8-(3-aminopyrrolidin-1-yl)-9-chloro-1-cyclopropyl-7-fluoro-4-oxoquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

365.09424 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.10152 180.2
[M+Na]+ 388.08346 191.8
[M-H]- 364.08696 186.2
[M+NH4]+ 383.12806 188.3
[M+K]+ 404.05740 183.0
[M+H-H2O]+ 348.09150 172.5
[M+HCOO]- 410.09244 192.1
[M+CH3COO]- 424.10809 189.7
[M+Na-2H]- 386.06891 177.6
[M]+ 365.09369 182.1
[M]- 365.09479 182.1
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