CID 488306

1-(tert-butyl)-6-fluoro-4-oxo-7-(3-phenylpiperazinyl)hydropyridino[2,3-b]pyridine-3-carboxylic acid, methanesulfonic acid, hydrate

Structural Information

Molecular Formula
C23H25FN4O3
SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(N=C21)N3CCNC(C3)C4=CC=CC=C4)F)C(=O)O
InChI
InChI=1S/C23H25FN4O3/c1-23(2,3)28-12-16(22(30)31)19(29)15-11-17(24)21(26-20(15)28)27-10-9-25-18(13-27)14-7-5-4-6-8-14/h4-8,11-12,18,25H,9-10,13H2,1-3H3,(H,30,31)
InChIKey
BZDUCQWNCKHNCJ-UHFFFAOYSA-N
Compound name
1-tert-butyl-6-fluoro-4-oxo-7-(3-phenylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

424.19107 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.19835 207.7
[M+Na]+ 447.18029 214.5
[M-H]- 423.18379 208.9
[M+NH4]+ 442.22489 211.4
[M+K]+ 463.15423 206.7
[M+H-H2O]+ 407.18833 195.1
[M+HCOO]- 469.18927 213.9
[M+CH3COO]- 483.20492 225.5
[M+Na-2H]- 445.16574 207.5
[M]+ 424.19052 202.8
[M]- 424.19162 202.8
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

patents stripe