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

3
Patents

425.25662 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.26390 208.7
[M+Na]+ 448.24584 213.5
[M-H]- 424.24934 213.8
[M+NH4]+ 443.29044 218.3
[M+K]+ 464.21978 210.1
[M+H-H2O]+ 408.25388 198.0
[M+HCOO]- 470.25482 224.3
[M+CH3COO]- 484.27047 233.9
[M+Na-2H]- 446.23129 206.5
[M]+ 425.25607 215.8
[M]- 425.25717 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