CID 59819

Phellodendrine chloride

Structural Information

Molecular Formula
C20H24NO4
SMILES
C[N+]12CCC3=CC(=C(C=C3[C@@H]1CC4=CC(=C(C=C4C2)OC)O)O)OC
InChI
InChI=1S/C20H23NO4/c1-21-5-4-12-8-19(24-2)18(23)10-15(12)16(21)6-13-7-17(22)20(25-3)9-14(13)11-21/h7-10,16H,4-6,11H2,1-3H3,(H-,22,23)/p+1/t16-,21?/m0/s1
InChIKey
RBBVPNQTBKHOEQ-BJQOMGFOSA-O
Compound name
(13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

21
References

1441
Patents

342.17053 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.17781 181.4
[M+Na]+ 365.15975 189.4
[M-H]- 341.16325 183.8
[M+NH4]+ 360.20435 197.4
[M+K]+ 381.13369 178.7
[M+H-H2O]+ 325.16779 175.6
[M+HCOO]- 387.16873 192.5
[M+CH3COO]- 401.18438 204.4
[M+Na-2H]- 363.14520 188.4
[M]+ 342.16998 180.4
[M]- 342.17108 180.4
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