CID 3070671

86781-08-0

Structural Information

Molecular Formula

C₂₁H₂₄N₂O₆

SMILES

CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCC3CC3)C)C

InChI

InChI=1S/C21H24N2O6/c1-4-28-20(24)17-12(2)22-13(3)18(21(25)29-11-14-8-9-14)19(17)15-6-5-7-16(10-15)23(26)27/h5-7,10,14,19,22H,4,8-9,11H2,1-3H3

InChIKey

CPTAPSBUEKYLSW-UHFFFAOYSA-N

Compound name

5-O-(cyclopropylmethyl) 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 400.16342 Da
Monoisotopic Mass: 3.6
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]+	401.170696	188.1
[M+Na]+	423.152638	194.1
[M-H]-	399.156144	195.5
[M+NH4]+	418.197243	191.8
[M+K]+	439.126578	185.1
[M+H-H2O]+	383.160680	183.9
[M+HCOO]-	445.161621	206.5
[M+CH3COO]-	459.177271	217.9
[M+Na-2H]-	421.138086	188.4
[M]+	400.16287142	191.3
[M]-	400.16396858	191.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe