CID 3047965

2,6-methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-6,11-alpha-diethyl-3-methyl-, acetate (ester), hydrochloride

Structural Information

Molecular Formula
C19H27NO2
SMILES
CC[C@H]1[C@@H]2CC3=C([C@@]1(CCN2C)CC)C=C(C=C3)OC(=O)C
InChI
InChI=1S/C19H27NO2/c1-5-16-18-11-14-7-8-15(22-13(3)21)12-17(14)19(16,6-2)9-10-20(18)4/h7-8,12,16,18H,5-6,9-11H2,1-4H3/t16-,18-,19+/m0/s1
InChIKey
SSFOSPXVLHIKRY-YTQUADARSA-N
Compound name
[(1R,9S,13R)-1,13-diethyl-10-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.2042 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.21148 174.4
[M+Na]+ 324.19342 180.9
[M-H]- 300.19692 175.9
[M+NH4]+ 319.23802 193.2
[M+K]+ 340.16736 176.9
[M+H-H2O]+ 284.20146 166.8
[M+HCOO]- 346.20240 187.1
[M+CH3COO]- 360.21805 209.4
[M+Na-2H]- 322.17887 177.4
[M]+ 301.20365 175.0
[M]- 301.20475 175.0
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.