CID 3072803

1,8-naphthyridine-3-carboxylic acid, 1,4-dihydro-1-(1,1-dimethylethyl)-6-fluoro-7-(3-(methylamino)-1-pyrrolidinyl)-4-oxo-, monohydrochloride, (s)-

Structural Information

Molecular Formula
C18H23FN4O3
SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(N=C21)N3CC[C@@H](C3)NC)F)C(=O)O
InChI
InChI=1S/C18H23FN4O3/c1-18(2,3)23-9-12(17(25)26)14(24)11-7-13(19)16(21-15(11)23)22-6-5-10(8-22)20-4/h7,9-10,20H,5-6,8H2,1-4H3,(H,25,26)/t10-/m0/s1
InChIKey
ZJELJDHRANUCCM-JTQLQIEISA-N
Compound name
1-tert-butyl-6-fluoro-7-[(3S)-3-(methylamino)pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.1754 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.18268 187.7
[M+Na]+ 385.16462 196.1
[M-H]- 361.16812 189.6
[M+NH4]+ 380.20922 198.6
[M+K]+ 401.13856 191.2
[M+H-H2O]+ 345.17266 178.5
[M+HCOO]- 407.17360 200.9
[M+CH3COO]- 421.18925 218.4
[M+Na-2H]- 383.15007 187.3
[M]+ 362.17485 186.9
[M]- 362.17595 186.9
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.