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 186.6
[M+Na]+ 410.08935 196.7
[M-H]- 386.09285 192.0
[M+NH4]+ 405.13395 196.7
[M+K]+ 426.06329 191.0
[M+H-H2O]+ 370.09739 179.0
[M+HCOO]- 432.09833 199.5
[M+CH3COO]- 446.11398 196.1
[M+Na-2H]- 408.07480 184.6
[M]+ 387.09958 189.9
[M]- 387.10068 189.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.