CID 3077898

1,3-dioxolo(4,5-g)quinoline-7-carboxamide, 5,8-dihydro-5-ethyl-n-(2-hydroxy-1,1-bis(hydroxymethyl)ethyl)-8-oxo-, hemihydrate

Structural Information

Molecular Formula
C17H20N2O7
SMILES
CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)NC(CO)(CO)CO
InChI
InChI=1S/C17H20N2O7/c1-2-19-5-11(16(24)18-17(6-20,7-21)8-22)15(23)10-3-13-14(4-12(10)19)26-9-25-13/h3-5,20-22H,2,6-9H2,1H3,(H,18,24)
InChIKey
ROOUNIPLAIFOBR-UHFFFAOYSA-N
Compound name
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.12704 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.134316 181.6
[M+Na]+ 387.116258 188.1
[M-H]- 363.119764 183.3
[M+NH4]+ 382.160863 191.6
[M+K]+ 403.090198 187.1
[M+H-H2O]+ 347.124300 175.4
[M+HCOO]- 409.125241 194.5
[M+CH3COO]- 423.140891 211.8
[M+Na-2H]- 385.101706 186.9
[M]+ 364.12649142 185.9
[M]- 364.12758858 185.9
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.