CID 5271830

3-quinolinecarboxylic acid, 7-[(7s)-7-amino-5-azaspiro[2.4]hept-5-yl]-6-fluoro-1-[(1r,2s)-2-fluorocyclopropyl]-1,4-dihydro-8-methyl-4-oxo-

Structural Information

Molecular Formula
C20H21F2N3O3
SMILES
CC1=C2C(=CC(=C1N3C[C@H](C4(C3)CC4)N)F)C(=O)C(=CN2[C@@H]5C[C@@H]5F)C(=O)O
InChI
InChI=1S/C20H21F2N3O3/c1-9-16-10(18(26)11(19(27)28)6-25(16)14-5-12(14)21)4-13(22)17(9)24-7-15(23)20(8-24)2-3-20/h4,6,12,14-15H,2-3,5,7-8,23H2,1H3,(H,27,28)/t12-,14+,15+/m0/s1
InChIKey
YPKGAOSIMMOABH-NWANDNLSSA-N
Compound name
7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

389.1551 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.16238 191.7
[M+Na]+ 412.14432 201.6
[M-H]- 388.14782 197.7
[M+NH4]+ 407.18892 194.5
[M+K]+ 428.11826 194.5
[M+H-H2O]+ 372.15236 185.3
[M+HCOO]- 434.15330 202.9
[M+CH3COO]- 448.16895 198.3
[M+Na-2H]- 410.12977 187.2
[M]+ 389.15455 193.3
[M]- 389.15565 193.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.