CID 4436764

1-(2-(4-ho-3,5-dimethoxy-ph)-et)-6-meo-2-me-4h-isoquinolin-7-ol, hydrochloride

Structural Information

Molecular Formula
C21H27NO5
SMILES
CN1CCC2=CC(=C(C=C2C1CCC3=CC(=C(C(=C3)OC)O)OC)O)OC
InChI
InChI=1S/C21H27NO5/c1-22-8-7-14-11-18(25-2)17(23)12-15(14)16(22)6-5-13-9-19(26-3)21(24)20(10-13)27-4/h9-12,16,23-24H,5-8H2,1-4H3
InChIKey
DGOKQPNMLMLGKK-UHFFFAOYSA-N
Compound name
1-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.18893 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.19621 190.7
[M+Na]+ 396.17815 198.1
[M-H]- 372.18165 194.4
[M+NH4]+ 391.22275 201.7
[M+K]+ 412.15209 194.2
[M+H-H2O]+ 356.18619 181.6
[M+HCOO]- 418.18713 205.7
[M+CH3COO]- 432.20278 218.3
[M+Na-2H]- 394.16360 190.5
[M]+ 373.18838 194.7
[M]- 373.18948 194.7
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.