CID 4153580

Sempervirine methochloride

Structural Information

Molecular Formula
C20H19N2
SMILES
CN1C2=CC=CC=C2C3=C1C4=[N+](C=C3)C=C5CCCCC5=C4
InChI
InChI=1S/C20H19N2/c1-21-18-9-5-4-8-16(18)17-10-11-22-13-15-7-3-2-6-14(15)12-19(22)20(17)21/h4-5,8-13H,2-3,6-7H2,1H3/q+1
InChIKey
UJQOGTHAIFLQFL-UHFFFAOYSA-N
Compound name
3-methyl-16,17,18,19-tetrahydroyohimban-13-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.15482 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.16210 169.3
[M+Na]+ 310.14404 180.1
[M-H]- 286.14754 174.6
[M+NH4]+ 305.18864 187.8
[M+K]+ 326.11798 166.9
[M+H-H2O]+ 270.15208 162.2
[M+HCOO]- 332.15302 186.5
[M+CH3COO]- 346.16867 180.6
[M+Na-2H]- 308.12949 178.9
[M]+ 287.15427 169.6
[M]- 287.15537 169.6
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.