CID 483148

7-[(4ar,7as)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-3-(2-nitroacetyl)quinolin-4-one

Structural Information

Molecular Formula
C22H25FN4O5
SMILES
COC1=C2C(=CC(=C1N3C[C@H]4CCCN[C@@H]4C3)F)C(=O)C(=CN2C5CC5)C(=O)C[N+](=O)[O-]
InChI
InChI=1S/C22H25FN4O5/c1-32-22-19-14(7-16(23)20(22)25-8-12-3-2-6-24-17(12)10-25)21(29)15(18(28)11-27(30)31)9-26(19)13-4-5-13/h7,9,12-13,17,24H,2-6,8,10-11H2,1H3/t12-,17-/m1/s1
InChIKey
YQFBRTHLEACYJL-SJKOYZFVSA-N
Compound name
7-[(4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-3-(2-nitroacetyl)quinolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.1809 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.18818 202.7
[M+Na]+ 467.17012 208.6
[M-H]- 443.17362 207.1
[M+NH4]+ 462.21472 205.0
[M+K]+ 483.14406 196.6
[M+H-H2O]+ 427.17816 197.0
[M+HCOO]- 489.17910 212.8
[M+CH3COO]- 503.19475 226.5
[M+Na-2H]- 465.15557 201.9
[M]+ 444.18035 199.9
[M]- 444.18145 199.9
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.