CID 479545

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

Structural Information

Molecular Formula
C18H20FN3O4
SMILES
COC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CCC(C4)N
InChI
InChI=1S/C18H20FN3O4/c1-26-16-14-11(9-2-3-9)6-12(18(24)25)17(23)22(14)8-13(19)15(16)21-5-4-10(20)7-21/h6,8-10H,2-5,7,20H2,1H3,(H,24,25)
InChIKey
INFHPGJMRNDJSX-UHFFFAOYSA-N
Compound name
8-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-7-fluoro-9-methoxy-4-oxoquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

361.1438 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.15108 182.7
[M+Na]+ 384.13302 193.1
[M-H]- 360.13652 188.9
[M+NH4]+ 379.17762 190.0
[M+K]+ 400.10696 185.9
[M+H-H2O]+ 344.14106 174.3
[M+HCOO]- 406.14200 198.7
[M+CH3COO]- 420.15765 219.2
[M+Na-2H]- 382.11847 180.1
[M]+ 361.14325 184.2
[M]- 361.14435 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