CID 149724281

7-[(4as,7as)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxo-1h-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C18H20FN3O4
SMILES
COC1=C2C(=CC(=C1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=CN2)C(=O)O
InChI
InChI=1S/C18H20FN3O4/c1-26-17-14-10(16(23)11(6-21-14)18(24)25)5-12(19)15(17)22-7-9-3-2-4-20-13(9)8-22/h5-6,9,13,20H,2-4,7-8H2,1H3,(H,21,23)(H,24,25)/t9-,13+/m0/s1
InChIKey
AXUXMECGZMBLLP-TVQRCGJNSA-N
Compound name
7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.1438 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.151076 184.3
[M+Na]+ 384.133018 191.3
[M-H]- 360.136524 183.5
[M+NH4]+ 379.177623 194.4
[M+K]+ 400.106958 184.6
[M+H-H2O]+ 344.141060 174.8
[M+HCOO]- 406.142001 192.0
[M+CH3COO]- 420.157651 191.4
[M+Na-2H]- 382.118466 182.2
[M]+ 361.14325142 178.6
[M]- 361.14434858 178.6
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.