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

17
Patents

419.2209 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.228176 207.6
[M+Na]+ 442.210118 218.4
[M-H]- 418.213624 215.3
[M+NH4]+ 437.254723 218.3
[M+K]+ 458.184058 212.5
[M+H-H2O]+ 402.218160 195.7
[M+HCOO]- 464.219101 226.0
[M+CH3COO]- 478.234751 238.5
[M+Na-2H]- 440.195566 208.9
[M]+ 419.22035142 214.3
[M]- 419.22144858 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