CID 3048031

2,6-methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-6,11-alpha-dimethyl-3-phenethyl-, acetate (ester), hydrobromide

Structural Information

Molecular Formula
C24H29NO2
SMILES
C[C@H]1[C@@H]2CC3=C([C@@]1(CCN2CCC4=CC=CC=C4)C)C=C(C=C3)OC(=O)C
InChI
InChI=1S/C24H29NO2/c1-17-23-15-20-9-10-21(27-18(2)26)16-22(20)24(17,3)12-14-25(23)13-11-19-7-5-4-6-8-19/h4-10,16-17,23H,11-15H2,1-3H3/t17-,23-,24+/m0/s1
InChIKey
KXSOEMFNWSNSQG-YRUKQIKQSA-N
Compound name
[(1R,9S,13R)-1,13-dimethyl-10-(2-phenylethyl)-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

363.21982 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.22710 191.9
[M+Na]+ 386.20904 197.4
[M-H]- 362.21254 196.1
[M+NH4]+ 381.25364 207.3
[M+K]+ 402.18298 191.7
[M+H-H2O]+ 346.21708 181.6
[M+HCOO]- 408.21802 204.2
[M+CH3COO]- 422.23367 200.2
[M+Na-2H]- 384.19449 194.3
[M]+ 363.21927 191.3
[M]- 363.22037 191.3
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.