CID 3052871

Isoquinoline, 3,4-dihydro-1-((3,4-diethoxyphenyl)methyl)-6,7-dipropoxy-, hydrochloride

Structural Information

Molecular Formula
C26H35NO4
SMILES
CCCOC1=C(C=C2C(=C1)CCN=C2CC3=CC(=C(C=C3)OCC)OCC)OCCC
InChI
InChI=1S/C26H35NO4/c1-5-13-30-25-17-20-11-12-27-22(21(20)18-26(25)31-14-6-2)15-19-9-10-23(28-7-3)24(16-19)29-8-4/h9-10,16-18H,5-8,11-15H2,1-4H3
InChIKey
PMWVBJMJWDTCIZ-UHFFFAOYSA-N
Compound name
1-[(3,4-diethoxyphenyl)methyl]-6,7-dipropoxy-3,4-dihydroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

425.25662 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.26390 209.1
[M+Na]+ 448.24584 214.5
[M-H]- 424.24934 214.1
[M+NH4]+ 443.29044 218.8
[M+K]+ 464.21978 210.0
[M+H-H2O]+ 408.25388 197.9
[M+HCOO]- 470.25482 226.7
[M+CH3COO]- 484.27047 232.1
[M+Na-2H]- 446.23129 209.1
[M]+ 425.25607 217.3
[M]- 425.25717 217.3
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