CID 37772

3(2h)-isoquinolinone, 1-((3,4-diethoxyphenyl)methyl)-6,7-diethoxy-2-methyl-, hydrochloride

Structural Information

Molecular Formula
C25H31NO5
SMILES
CCOC1=C(C=C(C=C1)CC2=C3C=C(C(=CC3=CC(=O)N2C)OCC)OCC)OCC
InChI
InChI=1S/C25H31NO5/c1-6-28-21-11-10-17(13-22(21)29-7-2)12-20-19-16-24(31-9-4)23(30-8-3)14-18(19)15-25(27)26(20)5/h10-11,13-16H,6-9,12H2,1-5H3
InChIKey
OIPPVGLOUWAFCE-UHFFFAOYSA-N
Compound name
1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-2-methylisoquinolin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

425.2202 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.22748 205.8
[M+Na]+ 448.20942 214.5
[M-H]- 424.21292 212.2
[M+NH4]+ 443.25402 216.1
[M+K]+ 464.18336 210.4
[M+H-H2O]+ 408.21746 195.0
[M+HCOO]- 470.21840 225.4
[M+CH3COO]- 484.23405 233.0
[M+Na-2H]- 446.19487 206.0
[M]+ 425.21965 216.7
[M]- 425.22075 216.7
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

patents stripe