CID 488319

Chembl283015

Structural Information

Molecular Formula
C17H20F2N4O3
SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(N=C21)N3C[C@H]([C@H](C3)F)N)F)C(=O)O
InChI
InChI=1S/C17H20F2N4O3/c1-17(2,3)23-5-9(16(25)26)13(24)8-4-10(18)15(21-14(8)23)22-6-11(19)12(20)7-22/h4-5,11-12H,6-7,20H2,1-3H3,(H,25,26)/t11-,12+/m0/s1
InChIKey
KEMDPQRFRDBZMY-NWDGAFQWSA-N
Compound name
7-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]-1-tert-butyl-6-fluoro-4-oxo-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 187.2
[M+Na]+ 389.13958 197.1
[M-H]- 365.14308 187.9
[M+NH4]+ 384.18418 198.0
[M+K]+ 405.11352 191.6
[M+H-H2O]+ 349.14762 177.7
[M+HCOO]- 411.14856 199.1
[M+CH3COO]- 425.16421 219.0
[M+Na-2H]- 387.12503 185.0
[M]+ 366.14981 184.5
[M]- 366.15091 184.5
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

No patent data available for this compound.