CID 363209

Demethyleneberberine

Structural Information

Molecular Formula
C19H18NO4
SMILES
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)O)OC
InChI
InChI=1S/C19H17NO4/c1-23-18-4-3-11-7-15-13-9-17(22)16(21)8-12(13)5-6-20(15)10-14(11)19(18)24-2/h3-4,7-10,22H,5-6H2,1-2H3/p+1
InChIKey
HVTCKKMWZDDWOY-UHFFFAOYSA-O
Compound name
9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

26
References

126
Patents

324.1236 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.13088 176.6
[M+Na]+ 347.11282 185.9
[M-H]- 323.11632 179.8
[M+NH4]+ 342.15742 191.1
[M+K]+ 363.08676 175.3
[M+H-H2O]+ 307.12086 170.7
[M+HCOO]- 369.12180 191.1
[M+CH3COO]- 383.13745 201.5
[M+Na-2H]- 345.09827 185.0
[M]+ 324.12305 178.2
[M]- 324.12415 178.2
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.