CID 479533

Chembl275189

Structural Information

Molecular Formula
C16H18FN3O3
SMILES
CC1=C2C(=C(C(=CN2C(=O)C(=C1)C(=O)O)F)N3CC[C@@H](C3)N)C
InChI
InChI=1S/C16H18FN3O3/c1-8-5-11(16(22)23)15(21)20-7-12(17)14(9(2)13(8)20)19-4-3-10(18)6-19/h5,7,10H,3-4,6,18H2,1-2H3,(H,22,23)/t10-/m0/s1
InChIKey
HKJSYXCYPFMSBG-JTQLQIEISA-N
Compound name
8-[(3S)-3-aminopyrrolidin-1-yl]-7-fluoro-1,9-dimethyl-4-oxoquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

319.1332 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.14048 173.5
[M+Na]+ 342.12242 183.5
[M-H]- 318.12592 176.6
[M+NH4]+ 337.16702 187.5
[M+K]+ 358.09636 178.2
[M+H-H2O]+ 302.13046 165.0
[M+HCOO]- 364.13140 189.8
[M+CH3COO]- 378.14705 210.7
[M+Na-2H]- 340.10787 171.3
[M]+ 319.13265 171.6
[M]- 319.13375 171.6
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

No patent data available for this compound.