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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.24275 205.2
[M+Na]+ 436.22469 220.2
[M+NH4]+ 431.26929 214.6
[M+K]+ 452.19863 211.5
[M-H]- 412.22819 212.7
[M+Na-2H]- 434.21014 212.7
[M]+ 413.23492 209.7
[M]- 413.23602 209.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.