CID 3801092

730949-62-9

Structural Information

Molecular Formula
C26H34ClNO5
SMILES
CCOC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2C(=O)CCl)OCC)OCC)OCC
InChI
InChI=1S/C26H34ClNO5/c1-5-30-22-10-9-18(14-23(22)31-6-2)13-21-20-16-25(33-8-4)24(32-7-3)15-19(20)11-12-28(21)26(29)17-27/h9-10,14-16,21H,5-8,11-13,17H2,1-4H3
InChIKey
DMIXIQXPSOLPHG-UHFFFAOYSA-N
Compound name
2-chloro-1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.21255 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.21983 216.5
[M+Na]+ 498.20177 222.5
[M-H]- 474.20527 221.5
[M+NH4]+ 493.24637 225.2
[M+K]+ 514.17571 217.5
[M+H-H2O]+ 458.20981 206.5
[M+HCOO]- 520.21075 227.6
[M+CH3COO]- 534.22640 238.8
[M+Na-2H]- 496.18722 213.8
[M]+ 475.21200 226.3
[M]- 475.21310 226.3
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

No patent data available for this compound.