CID 3065562

108445-45-0

Structural Information

Molecular Formula
C25H29N3O3
SMILES
CC1=CC(=C(C(=C1)C)NC2=NC(=O)N3CC(C4=CC(=C(C=C4C3=C2)OC)OC)(C)C)C
InChI
InChI=1S/C25H29N3O3/c1-14-8-15(2)23(16(3)9-14)26-22-12-19-17-10-20(30-6)21(31-7)11-18(17)25(4,5)13-28(19)24(29)27-22/h8-12H,13H2,1-7H3,(H,26,27,29)
InChIKey
IHUBFBNARXNUEQ-UHFFFAOYSA-N
Compound name
9,10-dimethoxy-7,7-dimethyl-2-(2,4,6-trimethylanilino)-6H-pyrimido[6,1-a]isoquinolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

419.2209 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.228176 206.6
[M+Na]+ 442.210118 217.8
[M-H]- 418.213624 213.4
[M+NH4]+ 437.254723 218.8
[M+K]+ 458.184058 212.1
[M+H-H2O]+ 402.218160 195.4
[M+HCOO]- 464.219101 223.5
[M+CH3COO]- 478.234751 237.0
[M+Na-2H]- 440.195566 208.9
[M]+ 419.22035142 212.8
[M]- 419.22144858 212.8
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