CID 488341

Chembl356534

Structural Information

Molecular Formula
C16H19FN4O3
SMILES
CCN1C=C(C(=O)C2=C(C(=C(N=C21)N3CC[C@@H](C3)N)F)C)C(=O)O
InChI
InChI=1S/C16H19FN4O3/c1-3-20-7-10(16(23)24)13(22)11-8(2)12(17)15(19-14(11)20)21-5-4-9(18)6-21/h7,9H,3-6,18H2,1-2H3,(H,23,24)/t9-/m0/s1
InChIKey
XZQSKBRXRFVIKY-VIFPVBQESA-N
Compound name
7-[(3S)-3-aminopyrrolidin-1-yl]-1-ethyl-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

334.1441 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.15138 178.7
[M+Na]+ 357.13332 188.7
[M-H]- 333.13682 180.5
[M+NH4]+ 352.17792 190.8
[M+K]+ 373.10726 183.2
[M+H-H2O]+ 317.14136 169.5
[M+HCOO]- 379.14230 193.7
[M+CH3COO]- 393.15795 213.5
[M+Na-2H]- 355.11877 176.5
[M]+ 334.14355 177.4
[M]- 334.14465 177.4
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