CID 487620

1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3-methyl-isoquinoline

Structural Information

Molecular Formula
C25H31NO4
SMILES
CCOC1=C(C=C(C=C1)CC2=NC(=CC3=CC(=C(C=C32)OCC)OCC)C)OCC
InChI
InChI=1S/C25H31NO4/c1-6-27-22-11-10-18(14-23(22)28-7-2)13-21-20-16-25(30-9-4)24(29-8-3)15-19(20)12-17(5)26-21/h10-12,14-16H,6-9,13H2,1-5H3
InChIKey
GOUWNTCDQAECHG-UHFFFAOYSA-N
Compound name
1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3-methylisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

409.2253 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.23258 204.0
[M+Na]+ 432.21452 211.8
[M-H]- 408.21802 210.0
[M+NH4]+ 427.25912 214.8
[M+K]+ 448.18846 207.4
[M+H-H2O]+ 392.22256 193.2
[M+HCOO]- 454.22350 223.3
[M+CH3COO]- 468.23915 230.1
[M+Na-2H]- 430.19997 204.8
[M]+ 409.22475 213.7
[M]- 409.22585 213.7
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.