CID 488338

Chembl1193823

Structural Information

Molecular Formula
C17H18F4N4O3
SMILES
C1CN(C[C@H]1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C(CF)(CF)CF)C(=O)O)F
InChI
InChI=1S/C17H18F4N4O3/c18-6-17(7-19,8-20)25-5-11(16(27)28)13(26)10-3-12(21)15(23-14(10)25)24-2-1-9(22)4-24/h3,5,9H,1-2,4,6-8,22H2,(H,27,28)/t9-/m0/s1
InChIKey
HZWROIRRVVQXPE-VIFPVBQESA-N
Compound name
7-[(3S)-3-aminopyrrolidin-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

402.1315 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.13878 191.5
[M+Na]+ 425.12072 200.5
[M-H]- 401.12422 188.9
[M+NH4]+ 420.16532 200.2
[M+K]+ 441.09466 194.0
[M+H-H2O]+ 385.12876 179.6
[M+HCOO]- 447.12970 201.3
[M+CH3COO]- 461.14535 223.6
[M+Na-2H]- 423.10617 188.9
[M]+ 402.13095 186.2
[M]- 402.13205 186.2
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.