CID 75216113

Ns00116998

Structural Information

Molecular Formula
C17H17N5O4S
SMILES
CNC1CN(CC1O)C2=NC3=C(C=C2)C(=O)C(=CN3C4=NC=CS4)C(=O)O
InChI
InChI=1S/C17H17N5O4S/c1-18-11-7-21(8-12(11)23)13-3-2-9-14(24)10(16(25)26)6-22(15(9)20-13)17-19-4-5-27-17/h2-6,11-12,18,23H,7-8H2,1H3,(H,25,26)
InChIKey
NVIZMCCYAUPCAA-UHFFFAOYSA-N
Compound name
7-[3-hydroxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

387.10013 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.10741 187.5
[M+Na]+ 410.08935 198.9
[M+NH4]+ 405.13395 192.2
[M+K]+ 426.06329 196.7
[M-H]- 386.09285 189.6
[M+Na-2H]- 408.07480 191.9
[M]+ 387.09958 189.8
[M]- 387.10068 189.8
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