CID 62959

1,8-naphthyridine-3-carboxylic acid, 7-[(1alpha,5alpha,6alpha)-6-amino-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-

Structural Information

Molecular Formula
C20H15F3N4O3
SMILES
C1[C@@H]2[C@@H](C2N)CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F
InChI
InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16?
InChIKey
WVPSKSLAZQPAKQ-SOSAQKQKSA-N
Compound name
7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

727
References

23348
Patents

416.10962 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.11690 197.4
[M+Na]+ 439.09884 210.8
[M-H]- 415.10234 201.2
[M+NH4]+ 434.14344 202.3
[M+K]+ 455.07278 200.5
[M+H-H2O]+ 399.10688 186.4
[M+HCOO]- 461.10782 210.0
[M+CH3COO]- 475.12347 205.4
[M+Na-2H]- 437.08429 194.3
[M]+ 416.10907 197.5
[M]- 416.11017 197.5
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.