CID 461417

Schembl8924280

Structural Information

Molecular Formula
C18H21FN4O3
SMILES
CC(C1CCN(C1)C2=C(C=C3C(=O)C(=CN(C3=N2)C4CC4)C(=O)O)F)N
InChI
InChI=1S/C18H21FN4O3/c1-9(20)10-4-5-22(7-10)17-14(19)6-12-15(24)13(18(25)26)8-23(11-2-3-11)16(12)21-17/h6,8-11H,2-5,7,20H2,1H3,(H,25,26)
InChIKey
WPMBVEWHIIMBCK-UHFFFAOYSA-N
Compound name
7-[3-(1-aminoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

19
Patents

360.15976 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.16704 186.2
[M+Na]+ 383.14898 195.8
[M-H]- 359.15248 190.9
[M+NH4]+ 378.19358 192.0
[M+K]+ 399.12292 188.1
[M+H-H2O]+ 343.15702 177.1
[M+HCOO]- 405.15796 200.1
[M+CH3COO]- 419.17361 219.3
[M+Na-2H]- 381.13443 182.9
[M]+ 360.15921 185.8
[M]- 360.16031 185.8
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