CID 479541

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

Structural Information

Molecular Formula
C19H22FN3O3
SMILES
CCC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CCC(C4)N
InChI
InChI=1S/C19H22FN3O3/c1-2-12-16-13(10-3-4-10)7-14(19(25)26)18(24)23(16)9-15(20)17(12)22-6-5-11(21)8-22/h7,9-11H,2-6,8,21H2,1H3,(H,25,26)
InChIKey
BCRVGEKAHQXODB-UHFFFAOYSA-N
Compound name
8-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-9-ethyl-7-fluoro-4-oxoquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

359.16452 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.17180 183.8
[M+Na]+ 382.15374 194.0
[M-H]- 358.15724 189.8
[M+NH4]+ 377.19834 191.3
[M+K]+ 398.12768 186.1
[M+H-H2O]+ 342.16178 175.3
[M+HCOO]- 404.16272 199.4
[M+CH3COO]- 418.17837 219.8
[M+Na-2H]- 380.13919 180.6
[M]+ 359.16397 184.2
[M]- 359.16507 184.2
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