CID 3042050

Brn 1515327

Structural Information

Molecular Formula

C₂₄H₂₉NO₅

SMILES

COC1=C(C=C(C=C1)CC(=O)N2CCC3=C(C2)C4=C(CCC4)C(=C3OC)OC)OC

InChI

InChI=1S/C24H29NO5/c1-27-20-9-8-15(12-21(20)28-2)13-22(26)25-11-10-18-19(14-25)16-6-5-7-17(16)23(29-3)24(18)30-4/h8-9,12H,5-7,10-11,13-14H2,1-4H3

InChIKey

QLHPZALSPTVHHH-UHFFFAOYSA-N

Compound name

1-(5,6-dimethoxy-1,3,4,7,8,9-hexahydrocyclopenta[h]isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 411.20456 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]+	412.211836	200.5
[M+Na]+	434.193778	206.5
[M-H]-	410.197284	207.0
[M+NH4]+	429.238383	213.5
[M+K]+	450.167718	203.0
[M+H-H2O]+	394.201820	191.4
[M+HCOO]-	456.202761	215.7
[M+CH3COO]-	470.218411	227.7
[M+Na-2H]-	432.179226	198.4
[M]+	411.20401142	205.2
[M]-	411.20510858	205.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.