CID 36123

Steponine chloride

Structural Information

Molecular Formula
C20H24NO4
SMILES
C[N+]12CCC3=CC(=C(C=C3C1CC4=C(C2)C(=C(C=C4)OC)O)OC)O
InChI
InChI=1S/C20H23NO4/c1-21-7-6-13-9-17(22)19(25-3)10-14(13)16(21)8-12-4-5-18(24-2)20(23)15(12)11-21/h4-5,9-10,16H,6-8,11H2,1-3H3,(H-,22,23)/p+1
InChIKey
JPZIEDNXIGBQCY-UHFFFAOYSA-O
Compound name
2,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-3,9-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No patent data available for this compound.