CID 189886

Buquiterine

Structural Information

Molecular Formula
C18H23N3O3
SMILES
CC(C)(C)NC1=NC(=O)N2CCC3=CC(=C(C=C3C2=C1)OC)OC
InChI
InChI=1S/C18H23N3O3/c1-18(2,3)20-16-10-13-12-9-15(24-5)14(23-4)8-11(12)6-7-21(13)17(22)19-16/h8-10H,6-7H2,1-5H3,(H,19,20,22)
InChIKey
HCUWPRQGBLLKAF-UHFFFAOYSA-N
Compound name
2-(tert-butylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

41
Patents

329.17395 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.181226 180.5
[M+Na]+ 352.163168 189.7
[M-H]- 328.166674 183.6
[M+NH4]+ 347.207773 194.3
[M+K]+ 368.137108 185.9
[M+H-H2O]+ 312.171210 171.8
[M+HCOO]- 374.172151 197.4
[M+CH3COO]- 388.187801 215.5
[M+Na-2H]- 350.148616 187.1
[M]+ 329.17340142 184.8
[M]- 329.17449858 184.8
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