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]+ 426.263896 209.1
[M+Na]+ 448.245838 214.5
[M-H]- 424.249344 214.1
[M+NH4]+ 443.290443 218.8
[M+K]+ 464.219778 210.0
[M+H-H2O]+ 408.253880 197.9
[M+HCOO]- 470.254821 226.7
[M+CH3COO]- 484.270471 232.1
[M+Na-2H]- 446.231286 209.1
[M]+ 425.25607142 217.3
[M]- 425.25716858 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