CID 488329

Chembl1189825

Structural Information

Molecular Formula
C17H20F2N4O3
SMILES
CC(C)(CF)N1C=C(C(=O)C2=CC(=C(N=C21)N3CCNCC3)F)C(=O)O
InChI
InChI=1S/C17H20F2N4O3/c1-17(2,9-18)23-8-11(16(25)26)13(24)10-7-12(19)15(21-14(10)23)22-5-3-20-4-6-22/h7-8,20H,3-6,9H2,1-2H3,(H,25,26)
InChIKey
MERNMZCMIBTAPW-UHFFFAOYSA-N
Compound name
6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

366.15036 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.15764 189.0
[M+Na]+ 389.13958 196.7
[M-H]- 365.14308 185.9
[M+NH4]+ 384.18418 195.5
[M+K]+ 405.11352 190.1
[M+H-H2O]+ 349.14762 177.5
[M+HCOO]- 411.14856 195.2
[M+CH3COO]- 425.16421 213.6
[M+Na-2H]- 387.12503 189.7
[M]+ 366.14981 183.5
[M]- 366.15091 183.5
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.