CID 72448

127967-03-7

Structural Information

Molecular Formula
C16H17FN4O3
SMILES
C1CN(C[C@H]1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4CC4)C(=O)O)F
InChI
InChI=1S/C16H17FN4O3/c17-12-5-10-13(22)11(16(23)24)7-21(9-1-2-9)14(10)19-15(12)20-4-3-8(18)6-20/h5,7-9H,1-4,6,18H2,(H,23,24)/t8-/m0/s1
InChIKey
MUKSDTOOLRNSIO-QMMMGPOBSA-N
Compound name
7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

40
References

130
Patents

332.12848 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.13576 179.2
[M+Na]+ 355.11770 190.0
[M-H]- 331.12120 184.1
[M+NH4]+ 350.16230 186.2
[M+K]+ 371.09164 182.1
[M+H-H2O]+ 315.12574 170.1
[M+HCOO]- 377.12668 194.7
[M+CH3COO]- 391.14233 188.3
[M+Na-2H]- 353.10315 177.7
[M]+ 332.12793 178.7
[M]- 332.12903 178.7
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