CID 484068

Chembl170915

Structural Information

Molecular Formula
C21H22FN3O3
SMILES
CN1C=C(C(=O)C2=C1N=C3C=C(C(=CC3=C2)F)N4CCCCCCC4)C(=O)O
InChI
InChI=1S/C21H22FN3O3/c1-24-12-15(21(27)28)19(26)14-9-13-10-16(22)18(11-17(13)23-20(14)24)25-7-5-3-2-4-6-8-25/h9-12H,2-8H2,1H3,(H,27,28)
InChIKey
NMGBTIAUEHMVMI-UHFFFAOYSA-N
Compound name
8-(azocan-1-yl)-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

383.16452 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.17180 180.7
[M+Na]+ 406.15374 186.1
[M-H]- 382.15724 181.7
[M+NH4]+ 401.19834 184.7
[M+K]+ 422.12768 183.7
[M+H-H2O]+ 366.16178 174.1
[M+HCOO]- 428.16272 185.3
[M+CH3COO]- 442.17837 183.1
[M+Na-2H]- 404.13919 178.5
[M]+ 383.16397 179.3
[M]- 383.16507 179.3
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

patents stripe