CID 484067

Chembl353607

Structural Information

Molecular Formula
C20H20FN3O3
SMILES
CN1C=C(C(=O)C2=C1N=C3C=C(C(=CC3=C2)F)NC4CCCCC4)C(=O)O
InChI
InChI=1S/C20H20FN3O3/c1-24-10-14(20(26)27)18(25)13-7-11-8-15(21)17(9-16(11)23-19(13)24)22-12-5-3-2-4-6-12/h7-10,12,22H,2-6H2,1H3,(H,26,27)
InChIKey
KGHFRVZGMZYRAN-UHFFFAOYSA-N
Compound name
8-(cyclohexylamino)-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

5
Patents

369.14886 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.15614 186.1
[M+Na]+ 392.13808 194.5
[M-H]- 368.14158 189.3
[M+NH4]+ 387.18268 196.6
[M+K]+ 408.11202 188.0
[M+H-H2O]+ 352.14612 174.9
[M+HCOO]- 414.14706 200.2
[M+CH3COO]- 428.16271 194.7
[M+Na-2H]- 390.12353 189.2
[M]+ 369.14831 183.8
[M]- 369.14941 183.8
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