CID 216402

94266-06-5

Structural Information

Molecular Formula

C₁₇H₂₇NO₄

SMILES

CCCCC1C(=C(NC(=C1C(=O)OCC)C)C)C(=O)OCC

InChI

InChI=1S/C17H27NO4/c1-6-9-10-13-14(16(19)21-7-2)11(4)18-12(5)15(13)17(20)22-8-3/h13,18H,6-10H2,1-5H3

InChIKey

ZGAVXRFBMMMOJP-UHFFFAOYSA-N

Compound name

diethyl 4-butyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 309.194 Da
Monoisotopic Mass: 3.8
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]+	310.201276	174.8
[M+Na]+	332.183218	181.0
[M-H]-	308.186724	175.4
[M+NH4]+	327.227823	188.4
[M+K]+	348.157158	178.6
[M+H-H2O]+	292.191260	167.8
[M+HCOO]-	354.192201	191.7
[M+CH3COO]-	368.207851	207.5
[M+Na-2H]-	330.168666	172.4
[M]+	309.19345142	179.4
[M]-	309.19454858	179.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.