CID 488361

Bmy-43748

Structural Information

Molecular Formula
C20H17F3N4O3
SMILES
CC1=C2C(=O)C(=CN(C2=NC(=C1F)N3CC[C@@H](C3)N)C4=C(C=C(C=C4)F)F)C(=O)O
InChI
InChI=1S/C20H17F3N4O3/c1-9-15-17(28)12(20(29)30)8-27(14-3-2-10(21)6-13(14)22)18(15)25-19(16(9)23)26-5-4-11(24)7-26/h2-3,6,8,11H,4-5,7,24H2,1H3,(H,29,30)/t11-/m0/s1
InChIKey
SKYPQEVVXGJKIJ-NSHDSACASA-N
Compound name
7-[(3S)-3-aminopyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

5
Patents

418.12527 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.13255 198.8
[M+Na]+ 441.11449 208.8
[M+NH4]+ 436.15909 201.5
[M+K]+ 457.08843 205.6
[M-H]- 417.11799 197.8
[M+Na-2H]- 439.09994 200.7
[M]+ 418.12472 199.4
[M]- 418.12582 199.4
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

patents stripe