CID 3048036

2,6-methano-3-benzazocin-11-beta-ol, 1,2,3,4,5,6-hexahydro-3,11-alpha-dimethyl-6-ethyl-8-methoxy-, acetate (ester), hydrochloride

Structural Information

Molecular Formula
C19H27NO3
SMILES
CC[C@@]12CCN([C@H]([C@@]1(C)OC(=O)C)CC3=C2C=C(C=C3)OC)C
InChI
InChI=1S/C19H27NO3/c1-6-19-9-10-20(4)17(18(19,3)23-13(2)21)11-14-7-8-15(22-5)12-16(14)19/h7-8,12,17H,6,9-11H2,1-5H3/t17-,18+,19-/m0/s1
InChIKey
ALWNLSCFUKYIAR-OTWHNJEPSA-N
Compound name
[(1S,9S,13S)-1-ethyl-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.1991 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.20638 177.7
[M+Na]+ 340.18832 189.5
[M+NH4]+ 335.23292 188.7
[M+K]+ 356.16226 178.5
[M-H]- 316.19182 178.9
[M+Na-2H]- 338.17377 182.0
[M]+ 317.19855 180.0
[M]- 317.19965 180.0
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.