CID 479806

8-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-6-methyl-4-oxo-quinolizine-3-carboxylic acid

Structural Information

Molecular Formula
C18H20FN3O3
SMILES
CC1=C(C(=CC2=C(C=C(C(=O)N12)C(=O)O)C3CC3)N4CCC(C4)N)F
InChI
InChI=1S/C18H20FN3O3/c1-9-16(19)15(21-5-4-11(20)8-21)7-14-12(10-2-3-10)6-13(18(24)25)17(23)22(9)14/h6-7,10-11H,2-5,8,20H2,1H3,(H,24,25)
InChIKey
GMIIAXIDKQUJDV-UHFFFAOYSA-N
Compound name
8-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-6-methyl-4-oxoquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

345.14886 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.15614 179.7
[M+Na]+ 368.13808 190.4
[M-H]- 344.14158 185.9
[M+NH4]+ 363.18268 187.8
[M+K]+ 384.11202 182.7
[M+H-H2O]+ 328.14612 171.4
[M+HCOO]- 390.14706 195.7
[M+CH3COO]- 404.16271 217.0
[M+Na-2H]- 366.12353 177.0
[M]+ 345.14831 179.8
[M]- 345.14941 179.8
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