CID 3044678

Brn 1557717

Structural Information

Molecular Formula
C29H31NO3
SMILES
COC1=C(C2=C(CCN(C2)C(=O)CC(C3=CC=CC=C3)C4=CC=CC=C4)C5=C1CCC5)OC
InChI
InChI=1S/C29H31NO3/c1-32-28-24-15-9-14-22(24)23-16-17-30(19-26(23)29(28)33-2)27(31)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
XKVHBBWLWNWCJV-UHFFFAOYSA-N
Compound name
1-(5,6-dimethoxy-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinolin-3-yl)-3,3-diphenylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

441.2304 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.23768 211.0
[M+Na]+ 464.21962 214.1
[M-H]- 440.22312 219.5
[M+NH4]+ 459.26422 221.4
[M+K]+ 480.19356 208.2
[M+H-H2O]+ 424.22766 199.8
[M+HCOO]- 486.22860 224.3
[M+CH3COO]- 500.24425 217.9
[M+Na-2H]- 462.20507 207.9
[M]+ 441.22985 210.1
[M]- 441.23095 210.1
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.