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]+ 364.227096 191.9
[M+Na]+ 386.209038 197.4
[M-H]- 362.212544 196.1
[M+NH4]+ 381.253643 207.3
[M+K]+ 402.182978 191.7
[M+H-H2O]+ 346.217080 181.6
[M+HCOO]- 408.218021 204.2
[M+CH3COO]- 422.233671 200.2
[M+Na-2H]- 384.194486 194.3
[M]+ 363.21927142 191.3
[M]- 363.22036858 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.