CID 154700014

Ns00117729

Structural Information

Molecular Formula

C₂₀H₂₄N₂O₇

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OC(C(C)C)O)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C20H24N2O7/c1-10(2)18(23)29-20(25)16-12(4)21-11(3)15(19(24)28-5)17(16)13-8-6-7-9-14(13)22(26)27/h6-10,17-18,21,23H,1-5H3

InChIKey

VFKWLFKJWCAALB-UHFFFAOYSA-N

Compound name

5-O-(1-hydroxy-2-methylpropyl) 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 404.15836 Da
Monoisotopic Mass: 3.0
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]+	405.165636	191.3
[M+Na]+	427.147578	194.8
[M-H]-	403.151084	194.0
[M+NH4]+	422.192183	198.3
[M+K]+	443.121518	189.0
[M+H-H2O]+	387.155620	187.5
[M+HCOO]-	449.156561	206.2
[M+CH3COO]-	463.172211	216.0
[M+Na-2H]-	425.133026	189.0
[M]+	404.15781142	191.5
[M]-	404.15890858	191.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.