CID 49768680

1-(2,4-difluorophenyl)-7-(6,7-dimethoxy-3,4-dihydro-1h-isoquinolin-2-yl)-6-nitro-4-oxo-1,8-naphthyridine-3-carboxylic acid

Structural Information

Molecular Formula
C26H20F2N4O7
SMILES
COC1=C(C=C2CN(CCC2=C1)C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)[N+](=O)[O-])OC
InChI
InChI=1S/C26H20F2N4O7/c1-38-21-7-13-5-6-30(11-14(13)8-22(21)39-2)25-20(32(36)37)10-16-23(33)17(26(34)35)12-31(24(16)29-25)19-4-3-15(27)9-18(19)28/h3-4,7-10,12H,5-6,11H2,1-2H3,(H,34,35)
InChIKey
QBSDWNZVMPUGTR-UHFFFAOYSA-N
Compound name
1-(2,4-difluorophenyl)-7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-nitro-4-oxo-1,8-naphthyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

538.13 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.13728 227.0
[M+Na]+ 561.11922 233.5
[M-H]- 537.12272 231.1
[M+NH4]+ 556.16382 227.4
[M+K]+ 577.09316 223.8
[M+H-H2O]+ 521.12726 215.7
[M+HCOO]- 583.12820 236.8
[M+CH3COO]- 597.14385 245.0
[M+Na-2H]- 559.10467 228.6
[M]+ 538.12945 226.3
[M]- 538.13055 226.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.