CID 5489214

N-methyllevallorphan

Structural Information

Molecular Formula
C20H28NO
SMILES
C[N+]1(CCC23CCCC[C@H]2[C@H]1CC4=C3C=C(C=C4)O)CC=C
InChI
InChI=1S/C20H27NO/c1-3-11-21(2)12-10-20-9-5-4-6-17(20)19(21)13-15-7-8-16(22)14-18(15)20/h3,7-8,14,17,19H,1,4-6,9-13H2,2H3/p+1/t17-,19+,20?,21?/m0/s1
InChIKey
ZGVNXEGEOHMRML-GUSVMJMASA-O
Compound name
(9R,10R)-17-methyl-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

4
Patents

298.2171 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.22438 174.1
[M+Na]+ 321.20632 178.8
[M-H]- 297.20982 176.3
[M+NH4]+ 316.25092 193.5
[M+K]+ 337.18026 166.8
[M+H-H2O]+ 281.21436 167.4
[M+HCOO]- 343.21530 183.1
[M+CH3COO]- 357.23095 197.7
[M+Na-2H]- 319.19177 180.2
[M]+ 298.21655 165.8
[M]- 298.21765 165.8
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.