CID 5271824

3-quinolinecarboxylic acid, 6-fluoro-1-[(1r,2s)-2-fluorocyclopropyl]-1,4-dihydro-8-methoxy-7-(octahydro-6h-pyrrolo[3,4-b]pyridin-6-yl)-4-oxo-

Structural Information

Molecular Formula
C21H23F2N3O4
SMILES
COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2[C@@H]5C[C@@H]5F)C(=O)O
InChI
InChI=1S/C21H23F2N3O4/c1-30-20-17-11(19(27)12(21(28)29)8-26(17)16-6-13(16)22)5-14(23)18(20)25-7-10-3-2-4-24-15(10)9-25/h5,8,10,13,15-16,24H,2-4,6-7,9H2,1H3,(H,28,29)/t10?,13-,15?,16+/m0/s1
InChIKey
BMFZPWKDWLEYNI-MVXVBMCQSA-N
Compound name
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.16565 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.17293 201.7
[M+Na]+ 442.15487 211.2
[M-H]- 418.15837 204.2
[M+NH4]+ 437.19947 205.8
[M+K]+ 458.12881 202.0
[M+H-H2O]+ 402.16291 191.5
[M+HCOO]- 464.16385 208.9
[M+CH3COO]- 478.17950 207.9
[M+Na-2H]- 440.14032 196.4
[M]+ 419.16510 199.7
[M]- 419.16620 199.7
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.