CID 29112

Decoquinate

Structural Information

Molecular Formula
C24H35NO5
SMILES
CCCCCCCCCCOC1=C(C=C2C(=C1)C(=O)C(=CN2)C(=O)OCC)OCC
InChI
InChI=1S/C24H35NO5/c1-4-7-8-9-10-11-12-13-14-30-21-15-18-20(16-22(21)28-5-2)25-17-19(23(18)26)24(27)29-6-3/h15-17H,4-14H2,1-3H3,(H,25,26)
InChIKey
JHAYEQICABJSTP-UHFFFAOYSA-N
Compound name
ethyl 6-decoxy-7-ethoxy-4-oxo-1H-quinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

120
References

7115
Patents

417.25153 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.25881 204.7
[M+Na]+ 440.24075 209.7
[M-H]- 416.24425 205.2
[M+NH4]+ 435.28535 214.3
[M+K]+ 456.21469 205.1
[M+H-H2O]+ 400.24879 195.3
[M+HCOO]- 462.24973 221.3
[M+CH3COO]- 476.26538 227.3
[M+Na-2H]- 438.22620 203.8
[M]+ 417.25098 213.8
[M]- 417.25208 213.8
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