CID 510380

1-(6-amino-3,5-difluoro-2-pyridyl)-7-[(3s)-3-aminopyrrolidin-1-yl]-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C19H15F4N5O3
SMILES
C1CN(C[C@H]1N)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4=C(C=C(C(=N4)N)F)F)F
InChI
InChI=1S/C19H15F4N5O3/c20-10-3-8-14(13(23)15(10)27-2-1-7(24)5-27)28(6-9(16(8)29)19(30)31)18-12(22)4-11(21)17(25)26-18/h3-4,6-7H,1-2,5,24H2,(H2,25,26)(H,30,31)/t7-/m0/s1
InChIKey
KBUAGQGYVDMCFK-ZETCQYMHSA-N
Compound name
1-(6-amino-3,5-difluoropyridin-2-yl)-7-[(3S)-3-aminopyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.1111 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.11838 202.1
[M+Na]+ 460.10032 213.7
[M-H]- 436.10382 203.8
[M+NH4]+ 455.14492 209.2
[M+K]+ 476.07426 205.5
[M+H-H2O]+ 420.10836 189.1
[M+HCOO]- 482.10930 214.3
[M+CH3COO]- 496.12495 235.8
[M+Na-2H]- 458.08577 196.3
[M]+ 437.11055 196.1
[M]- 437.11165 196.1
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.