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]+ 363.182676 187.7
[M+Na]+ 385.164618 196.1
[M-H]- 361.168124 189.6
[M+NH4]+ 380.209223 198.6
[M+K]+ 401.138558 191.2
[M+H-H2O]+ 345.172660 178.5
[M+HCOO]- 407.173601 200.9
[M+CH3COO]- 421.189251 218.4
[M+Na-2H]- 383.150066 187.3
[M]+ 362.17485142 186.9
[M]- 362.17594858 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.