CID 60168629

Br-4628

Structural Information

Molecular Formula

C₂₂H₂₃NO₅

SMILES

CCOC(=O)C1=C(NC(=C([C@H]1C2=CC=CC3=C2OC(=CC3=O)C)C(=O)C)C)C

InChI

InChI=1S/C22H23NO5/c1-6-27-22(26)19-13(4)23-12(3)18(14(5)24)20(19)16-9-7-8-15-17(25)10-11(2)28-21(15)16/h7-10,20,23H,6H2,1-5H3/t20-/m1/s1

InChIKey

DXCPBIXBBLLGOZ-HXUWFJFHSA-N

Compound name

ethyl (4R)-5-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydropyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 381.15762 Da
Monoisotopic Mass: 2.7
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]+	382.164896	190.6
[M+Na]+	404.146838	199.7
[M-H]-	380.150344	197.0
[M+NH4]+	399.191443	200.6
[M+K]+	420.120778	196.5
[M+H-H2O]+	364.154880	181.7
[M+HCOO]-	426.155821	206.0
[M+CH3COO]-	440.171471	222.7
[M+Na-2H]-	402.132286	189.7
[M]+	381.15707142	195.6
[M]-	381.15816858	195.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.