CID 3061888

(-)-6-benzyl-2,12-dimethoxy-1-hydroxy-7-methyl-5,6,8,9-tetrahydro-7h-dibenz(d,f)azonine hcl

Structural Information

Molecular Formula
C26H29NO3
SMILES
CN1CCC2=C(C=C(C=C2)OC)C3=C(CC1CC4=CC=CC=C4)C=CC(=C3O)OC
InChI
InChI=1S/C26H29NO3/c1-27-14-13-19-9-11-22(29-2)17-23(19)25-20(10-12-24(30-3)26(25)28)16-21(27)15-18-7-5-4-6-8-18/h4-12,17,21,28H,13-16H2,1-3H3
InChIKey
MOAGYRLDSZCFSZ-UHFFFAOYSA-N
Compound name
9-benzyl-4,16-dimethoxy-10-methyl-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

403.21475 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.222026 208.1
[M+Na]+ 426.203968 203.5
[M-H]- 402.207474 205.4
[M+NH4]+ 421.248573 205.5
[M+K]+ 442.177908 203.9
[M+H-H2O]+ 386.212010 196.7
[M+HCOO]- 448.212951 206.0
[M+CH3COO]- 462.228601 206.3
[M+Na-2H]- 424.189416 206.7
[M]+ 403.21420142 205.6
[M]- 403.21529858 205.6
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

patents stripe