CID 3052866

6,7-diethoxy-1-(3',4'-diisopropoxybenzyl)-3,4-dihydroisoquinoline hydrochloride

Structural Information

Molecular Formula
C26H35NO4
SMILES
CCOC1=C(C=C2C(=C1)CCN=C2CC3=CC(=C(C=C3)OC(C)C)OC(C)C)OCC
InChI
InChI=1S/C26H35NO4/c1-7-28-24-15-20-11-12-27-22(21(20)16-25(24)29-8-2)13-19-9-10-23(30-17(3)4)26(14-19)31-18(5)6/h9-10,14-18H,7-8,11-13H2,1-6H3
InChIKey
KVZACDKATRXBPG-UHFFFAOYSA-N
Compound name
1-[[3,4-di(propan-2-yloxy)phenyl]methyl]-6,7-diethoxy-3,4-dihydroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

425.25662 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.263896 208.7
[M+Na]+ 448.245838 213.5
[M-H]- 424.249344 213.8
[M+NH4]+ 443.290443 218.3
[M+K]+ 464.219778 210.1
[M+H-H2O]+ 408.253880 198.0
[M+HCOO]- 470.254821 224.3
[M+CH3COO]- 484.270471 233.9
[M+Na-2H]- 446.231286 206.5
[M]+ 425.25607142 215.8
[M]- 425.25716858 215.8
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

patents stripe