CID 3044682

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

Structural Information

Molecular Formula
C24H31NO4
SMILES
COC1=C(C=C(C=C1)CCN2CCC3=C(C2)C(=C(C4=C3CCC4)OC)OC)OC
InChI
InChI=1S/C24H31NO4/c1-26-21-9-8-16(14-22(21)27-2)10-12-25-13-11-18-17-6-5-7-19(17)23(28-3)24(29-4)20(18)15-25/h8-9,14H,5-7,10-13,15H2,1-4H3
InChIKey
TWJDOAFAAUKWTL-UHFFFAOYSA-N
Compound name
3-[2-(3,4-dimethoxyphenyl)ethyl]-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

397.2253 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.23258 199.0
[M+Na]+ 420.21452 205.3
[M-H]- 396.21802 205.5
[M+NH4]+ 415.25912 212.8
[M+K]+ 436.18846 201.0
[M+H-H2O]+ 380.22256 189.6
[M+HCOO]- 442.22350 214.9
[M+CH3COO]- 456.23915 225.9
[M+Na-2H]- 418.19997 197.7
[M]+ 397.22475 203.7
[M]- 397.22585 203.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.