CID 100458

Brn 1555088

Structural Information

Molecular Formula
C28H31NO2
SMILES
COC1=C(C2=C(CN(CC2)CC(C3=CC=CC=C3)C4=CC=CC=C4)C5=C1CCC5)OC
InChI
InChI=1S/C28H31NO2/c1-30-27-23-15-9-14-22(23)26-19-29(17-16-24(26)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
ZMGIOYIMUHRSNR-UHFFFAOYSA-N
Compound name
2-(2,2-diphenylethyl)-5,6-dimethoxy-1,3,4,7,8,9-hexahydrocyclopenta[h]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 204.6
[M+Na]+ 436.22469 208.4
[M-H]- 412.22819 213.1
[M+NH4]+ 431.26929 216.3
[M+K]+ 452.19863 201.8
[M+H-H2O]+ 396.23273 193.3
[M+HCOO]- 458.23367 218.9
[M+CH3COO]- 472.24932 212.2
[M+Na-2H]- 434.21014 202.9
[M]+ 413.23492 203.2
[M]- 413.23602 203.2
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.