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

literature stripe

Patent stripe

patents stripe