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 207.6
[M+Na]+ 442.21012 218.4
[M-H]- 418.21362 215.3
[M+NH4]+ 437.25472 218.3
[M+K]+ 458.18406 212.5
[M+H-H2O]+ 402.21816 195.7
[M+HCOO]- 464.21910 226.0
[M+CH3COO]- 478.23475 238.5
[M+Na-2H]- 440.19557 208.9
[M]+ 419.22035 214.3
[M]- 419.22145 214.3
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