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]+ 365.13432 181.6
[M+Na]+ 387.11626 188.1
[M-H]- 363.11976 183.3
[M+NH4]+ 382.16086 191.6
[M+K]+ 403.09020 187.1
[M+H-H2O]+ 347.12430 175.4
[M+HCOO]- 409.12524 194.5
[M+CH3COO]- 423.14089 211.8
[M+Na-2H]- 385.10171 186.9
[M]+ 364.12649 185.9
[M]- 364.12759 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.