CID 3042052

1h-cyclopent(h)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)C4=C(CCC4)C(=C3OC)OC)OC
InChI
InChI=1S/C24H31NO4/c1-26-21-9-8-16(14-22(21)27-2)10-12-25-13-11-19-20(15-25)17-6-5-7-18(17)23(28-3)24(19)29-4/h8-9,14H,5-7,10-13,15H2,1-4H3
InChIKey
KUYQDTBOUFKZJO-UHFFFAOYSA-N
Compound name
2-[2-(3,4-dimethoxyphenyl)ethyl]-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

397.2253 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.232576 199.0
[M+Na]+ 420.214518 205.3
[M-H]- 396.218024 205.5
[M+NH4]+ 415.259123 212.8
[M+K]+ 436.188458 201.0
[M+H-H2O]+ 380.222560 189.6
[M+HCOO]- 442.223501 214.9
[M+CH3COO]- 456.239151 225.9
[M+Na-2H]- 418.199966 197.7
[M]+ 397.22475142 203.7
[M]- 397.22584858 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.