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

15
Patents

405.20523 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.212506 202.5
[M+Na]+ 428.194448 212.2
[M-H]- 404.197954 210.1
[M+NH4]+ 423.239053 213.4
[M+K]+ 444.168388 207.6
[M+H-H2O]+ 388.202490 190.9
[M+HCOO]- 450.203431 220.2
[M+CH3COO]- 464.219081 236.4
[M+Na-2H]- 426.179896 204.1
[M]+ 405.20468142 208.7
[M]- 405.20577858 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