CID 3061954

4h-pyrimido(6,1-a)isoquinolin-4-one, 2,3,6,7-tetrahydro-9,10-dimethoxy-3-ethyl-2-((2,4,6-trimethylphenyl)imino)-, hydrochloride, hydrate (2:2:1)

Structural Information

Molecular Formula
C25H29N3O3
SMILES
CCN1C(=NC2=C(C=C(C=C2C)C)C)C=C3C4=CC(=C(C=C4CCN3C1=O)OC)OC
InChI
InChI=1S/C25H29N3O3/c1-7-27-23(26-24-16(3)10-15(2)11-17(24)4)14-20-19-13-22(31-6)21(30-5)12-18(19)8-9-28(20)25(27)29/h10-14H,7-9H2,1-6H3
InChIKey
ZVQQLAGXLKLVOD-UHFFFAOYSA-N
Compound name
3-ethyl-9,10-dimethoxy-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

419.2209 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.22818 205.9
[M+Na]+ 442.21012 223.3
[M+NH4]+ 437.25472 213.0
[M+K]+ 458.18406 213.6
[M-H]- 418.21362 211.6
[M+Na-2H]- 440.19557 212.1
[M]+ 419.22035 210.2
[M]- 419.22145 210.2
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