CID 6447108

71160-18-4

Structural Information

Molecular Formula

C₂₁H₂₅NO₅

SMILES

CCOC(=O)C1=C(NC(=C(C1/C=C/C=C/C2=CC=CO2)C(=O)OCC)C)C

InChI

InChI=1S/C21H25NO5/c1-5-25-20(23)18-14(3)22-15(4)19(21(24)26-6-2)17(18)12-8-7-10-16-11-9-13-27-16/h7-13,17,22H,5-6H2,1-4H3/b10-7+,12-8+

InChIKey

ZPWHELMPAATOMD-SMTGYRLFSA-N

Compound name

diethyl 4-[(1E,3E)-4-(furan-2-yl)buta-1,3-dienyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 371.17328 Da
Monoisotopic Mass: 3.7
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]+	372.180556	190.8
[M+Na]+	394.162498	197.0
[M-H]-	370.166004	195.3
[M+NH4]+	389.207103	201.8
[M+K]+	410.136438	193.4
[M+H-H2O]+	354.170540	183.0
[M+HCOO]-	416.171481	208.3
[M+CH3COO]-	430.187131	214.6
[M+Na-2H]-	392.147946	187.2
[M]+	371.17273142	195.4
[M]-	371.17382858	195.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.