CID 164089

118931-00-3

Structural Information

Molecular Formula
C22H25N3O4
SMILES
COC1=C(C=C2CN(CCC2=C1)C3=NC4=CC(=C(C=C4C(=C3)N)OC)OC)OC
InChI
InChI=1S/C22H25N3O4/c1-26-18-7-13-5-6-25(12-14(13)8-19(18)27-2)22-10-16(23)15-9-20(28-3)21(29-4)11-17(15)24-22/h7-11H,5-6,12H2,1-4H3,(H2,23,24)
InChIKey
ANZIISNSHPKVRV-UHFFFAOYSA-N
Compound name
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dimethoxyquinolin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

875
Patents

395.1845 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.19178 197.9
[M+Na]+ 418.17372 206.1
[M-H]- 394.17722 203.2
[M+NH4]+ 413.21832 208.0
[M+K]+ 434.14766 201.7
[M+H-H2O]+ 378.18176 186.5
[M+HCOO]- 440.18270 213.9
[M+CH3COO]- 454.19835 228.8
[M+Na-2H]- 416.15917 200.3
[M]+ 395.18395 201.7
[M]- 395.18505 201.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe