CID 3059450

4h-pyrimido(6,1-a)isoquinolin-4-one, 6,7-dihydro-9,10-dimethoxy-2-(methyl(2,4,6-trimethylphenyl)amino)-, hydrochloride, hydrate

Structural Information

Molecular Formula
C24H27N3O3
SMILES
CC1=CC(=C(C(=C1)C)N(C)C2=NC(=O)N3CCC4=CC(=C(C=C4C3=C2)OC)OC)C
InChI
InChI=1S/C24H27N3O3/c1-14-9-15(2)23(16(3)10-14)26(4)22-13-19-18-12-21(30-6)20(29-5)11-17(18)7-8-27(19)24(28)25-22/h9-13H,7-8H2,1-6H3
InChIKey
KLRZTPNHBOIVSB-UHFFFAOYSA-N
Compound name
9,10-dimethoxy-2-(N,2,4,6-tetramethylanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

405.20523 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.21251 202.5
[M+Na]+ 428.19445 212.2
[M-H]- 404.19795 210.1
[M+NH4]+ 423.23905 213.4
[M+K]+ 444.16839 207.6
[M+H-H2O]+ 388.20249 190.9
[M+HCOO]- 450.20343 220.2
[M+CH3COO]- 464.21908 236.4
[M+Na-2H]- 426.17990 204.1
[M]+ 405.20468 208.7
[M]- 405.20578 208.7
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