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

6
Annotation Hits: 120
References: 7131
Patents: 417.25153 Da
Monoisotopic Mass: 6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	418.258806	204.7
[M+Na]+	440.240748	209.7
[M-H]-	416.244254	205.2
[M+NH4]+	435.285353	214.3
[M+K]+	456.214688	205.1
[M+H-H2O]+	400.248790	195.3
[M+HCOO]-	462.249731	221.3
[M+CH3COO]-	476.265381	227.3
[M+Na-2H]-	438.226196	203.8
[M]+	417.25098142	213.8
[M]-	417.25207858	213.8

Literature stripe

literature stripe

Patent stripe

patents stripe