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 176.4
[M+Na]+ 340.18832 183.9
[M-H]- 316.19182 178.3
[M+NH4]+ 335.23292 196.6
[M+K]+ 356.16226 180.9
[M+H-H2O]+ 300.19636 169.1
[M+HCOO]- 362.19730 189.3
[M+CH3COO]- 376.21295 211.1
[M+Na-2H]- 338.17377 180.9
[M]+ 317.19855 179.0
[M]- 317.19965 179.0
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.