CID 488353

1,8-naphthyridine-3-carboxylic acid, 7-(3-amino-1-pyrrolidinyl)-1-cyclopropyl-6-fluoro-1,4-dihydro-5-methyl-4-oxo-, monohydrochloride, (s)-

Structural Information

Molecular Formula
C17H19FN4O3
SMILES
CC1=C2C(=O)C(=CN(C2=NC(=C1F)N3CC[C@@H](C3)N)C4CC4)C(=O)O
InChI
InChI=1S/C17H19FN4O3/c1-8-12-14(23)11(17(24)25)7-22(10-2-3-10)15(12)20-16(13(8)18)21-5-4-9(19)6-21/h7,9-10H,2-6,19H2,1H3,(H,24,25)/t9-/m0/s1
InChIKey
BBYVNRLCDGQARF-VIFPVBQESA-N
Compound name
7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

346.1441 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.15138 184.1
[M+Na]+ 369.13332 195.3
[M-H]- 345.13682 189.1
[M+NH4]+ 364.17792 190.8
[M+K]+ 385.10726 187.1
[M+H-H2O]+ 329.14136 175.2
[M+HCOO]- 391.14230 199.1
[M+CH3COO]- 405.15795 193.1
[M+Na-2H]- 367.11877 181.3
[M]+ 346.14355 184.3
[M]- 346.14465 184.3
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