CID 100457

Brn 1555087

Structural Information

Molecular Formula

C₂₈H₃₁NO₂

SMILES

COC1=C(C2=C(CCN(C2)CC(C3=CC=CC=C3)C4=CC=CC=C4)C5=C1CCC5)OC

InChI

InChI=1S/C28H31NO2/c1-30-27-24-15-9-14-22(24)23-16-17-29(19-26(23)28(27)31-2)18-25(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-13,25H,9,14-19H2,1-2H3

InChIKey

RRWIQPOZTXOAIS-UHFFFAOYSA-N

Compound name

3-(2,2-diphenylethyl)-5,6-dimethoxy-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 413.23547 Da
Monoisotopic Mass: 6.0
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]+	414.242746	204.6
[M+Na]+	436.224688	208.4
[M-H]-	412.228194	213.1
[M+NH4]+	431.269293	216.3
[M+K]+	452.198628	201.8
[M+H-H2O]+	396.232730	193.3
[M+HCOO]-	458.233671	218.9
[M+CH3COO]-	472.249321	212.2
[M+Na-2H]-	434.210136	202.9
[M]+	413.23492142	203.2
[M]-	413.23601858	203.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.