CID 21651

Buquinolate

Structural Information

Molecular Formula
C20H27NO5
SMILES
CCOC(=O)C1=CNC2=CC(=C(C=C2C1=O)OCC(C)C)OCC(C)C
InChI
InChI=1S/C20H27NO5/c1-6-24-20(23)15-9-21-16-8-18(26-11-13(4)5)17(25-10-12(2)3)7-14(16)19(15)22/h7-9,12-13H,6,10-11H2,1-5H3,(H,21,22)
InChIKey
LVVXOXRUTDAKFE-UHFFFAOYSA-N
Compound name
ethyl 6,7-bis(2-methylpropoxy)-4-oxo-1H-quinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

186
Patents

361.18893 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.19621 185.9
[M+Na]+ 384.17815 196.9
[M+NH4]+ 379.22275 190.5
[M+K]+ 400.15209 192.0
[M-H]- 360.18165 185.3
[M+Na-2H]- 382.16360 187.8
[M]+ 361.18838 187.0
[M]- 361.18948 187.0
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