CID 72323

Jatrorrhizine

Structural Information

Molecular Formula
C20H20NO4
SMILES
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC
InChI
InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1
InChIKey
MXTLAHSTUOXGQF-UHFFFAOYSA-O
Compound name
2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

239
References

1891
Patents

338.13922 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.14650 181.7
[M+Na]+ 361.12844 190.9
[M-H]- 337.13194 186.0
[M+NH4]+ 356.17304 196.3
[M+K]+ 377.10238 180.9
[M+H-H2O]+ 321.13648 175.1
[M+HCOO]- 383.13742 197.3
[M+CH3COO]- 397.15307 206.7
[M+Na-2H]- 359.11389 189.8
[M]+ 338.13867 185.2
[M]- 338.13977 185.2
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