CID 3042053

1h-cyclopent(h)isoquinoline, 2,3,4,7,8,9-hexahydro-5,6-dimethoxy-2-(diphenylacetyl)-

Structural Information

Molecular Formula
C28H29NO3
SMILES
COC1=C(C2=C(CN(CC2)C(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=C1CCC5)OC
InChI
InChI=1S/C28H29NO3/c1-31-26-22-15-9-14-21(22)24-18-29(17-16-23(24)27(26)32-2)28(30)25(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-8,10-13,25H,9,14-18H2,1-2H3
InChIKey
DVEVVOWKTKHXTA-UHFFFAOYSA-N
Compound name
1-(5,6-dimethoxy-1,3,4,7,8,9-hexahydrocyclopenta[h]isoquinolin-2-yl)-2,2-diphenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

427.21475 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.22203 206.5
[M+Na]+ 450.20397 210.1
[M-H]- 426.20747 215.2
[M+NH4]+ 445.24857 217.5
[M+K]+ 466.17791 204.3
[M+H-H2O]+ 410.21201 195.5
[M+HCOO]- 472.21295 220.2
[M+CH3COO]- 486.22860 213.9
[M+Na-2H]- 448.18942 204.0
[M]+ 427.21420 205.3
[M]- 427.21530 205.3
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.