CID 488340

Chembl1192421

Structural Information

Molecular Formula
C18H20F4N4O3
SMILES
C[C@H]1C[C@@H](CN1C2=C(C=C3C(=O)C(=CN(C3=N2)C(CF)(CF)CF)C(=O)O)F)N
InChI
InChI=1S/C18H20F4N4O3/c1-9-2-10(23)4-25(9)16-13(22)3-11-14(27)12(17(28)29)5-26(15(11)24-16)18(6-19,7-20)8-21/h3,5,9-10H,2,4,6-8,23H2,1H3,(H,28,29)/t9-,10-/m0/s1
InChIKey
WRFIXMRLXIUVGI-UWVGGRQHSA-N
Compound name
7-[(2S,4S)-4-amino-2-methylpyrrolidin-1-yl]-1-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

416.14716 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.15444 196.8
[M+Na]+ 439.13638 206.2
[M-H]- 415.13988 194.5
[M+NH4]+ 434.18098 205.3
[M+K]+ 455.11032 199.6
[M+H-H2O]+ 399.14442 185.1
[M+HCOO]- 461.14536 206.2
[M+CH3COO]- 475.16101 227.9
[M+Na-2H]- 437.12183 193.0
[M]+ 416.14661 192.2
[M]- 416.14771 192.2
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.