CID 205237

5-(alpha-aminoveratryl)-7-methyl-1,3-dioxolo(4,5-g)isoquinoline dihydrochloride

Structural Information

Molecular Formula
C20H20N2O4
SMILES
CC1=CC2=CC3=C(C=C2C(=N1)C(C4=CC(=C(C=C4)OC)OC)N)OCO3
InChI
InChI=1S/C20H20N2O4/c1-11-6-13-8-17-18(26-10-25-17)9-14(13)20(22-11)19(21)12-4-5-15(23-2)16(7-12)24-3/h4-9,19H,10,21H2,1-3H3
InChIKey
STBJEJOLWDSFDM-UHFFFAOYSA-N
Compound name
(3,4-dimethoxyphenyl)-(7-methyl-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.1423 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.14958 184.5
[M+Na]+ 375.13152 193.2
[M-H]- 351.13502 193.2
[M+NH4]+ 370.17612 196.9
[M+K]+ 391.10546 191.5
[M+H-H2O]+ 335.13956 176.0
[M+HCOO]- 397.14050 202.3
[M+CH3COO]- 411.15615 195.5
[M+Na-2H]- 373.11697 187.4
[M]+ 352.14175 189.6
[M]- 352.14285 189.6
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

No patent data available for this compound.