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

3
Patents

403.21475 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.22203 208.1
[M+Na]+ 426.20397 203.5
[M-H]- 402.20747 205.4
[M+NH4]+ 421.24857 205.5
[M+K]+ 442.17791 203.9
[M+H-H2O]+ 386.21201 196.7
[M+HCOO]- 448.21295 206.0
[M+CH3COO]- 462.22860 206.3
[M+Na-2H]- 424.18942 206.7
[M]+ 403.21420 205.6
[M]- 403.21530 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