CID 170454859

6-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C18H20N2O9
SMILES
CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O
InChI
InChI=1S/C18H20N2O9/c1-3-20-6-9(10(21)8-5-4-7(2)19-15(8)20)17(27)29-18-13(24)11(22)12(23)14(28-18)16(25)26/h4-6,11-14,18,22-24H,3H2,1-2H3,(H,25,26)
InChIKey
JAMBRICPRDMUSD-UHFFFAOYSA-N
Compound name
6-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.11688 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.124156 190.9
[M+Na]+ 431.106098 197.9
[M-H]- 407.109604 192.0
[M+NH4]+ 426.150703 195.8
[M+K]+ 447.080038 196.8
[M+H-H2O]+ 391.114140 182.2
[M+HCOO]- 453.115081 199.4
[M+CH3COO]- 467.130731 220.0
[M+Na-2H]- 429.091546 189.1
[M]+ 408.11633142 193.2
[M]- 408.11742858 193.2
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.