CID 483147

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

Structural Information

Molecular Formula
C21H22ClFN4O4
SMILES
C1C[C@@H]2CN(C[C@H]2NC1)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)C[N+](=O)[O-])C5CC5)F
InChI
InChI=1S/C21H22ClFN4O4/c22-18-19-13(6-15(23)20(18)25-7-11-2-1-5-24-16(11)9-25)21(29)14(17(28)10-27(30)31)8-26(19)12-3-4-12/h6,8,11-12,16,24H,1-5,7,9-10H2/t11-,16-/m1/s1
InChIKey
ROFZOCJYFBSDLJ-BDJLRTHQSA-N
Compound name
7-[(4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-3-(2-nitroacetyl)quinolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.13135 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.13863 200.8
[M+Na]+ 471.12057 207.6
[M-H]- 447.12407 204.7
[M+NH4]+ 466.16517 203.7
[M+K]+ 487.09451 194.5
[M+H-H2O]+ 431.12861 195.6
[M+HCOO]- 493.12955 206.7
[M+CH3COO]- 507.14520 224.8
[M+Na-2H]- 469.10602 199.5
[M]+ 448.13080 198.4
[M]- 448.13190 198.4
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.