CID 3047950

2,6-methano-3-benzazocine-8,11-beta-diol, 1,2,3,4,5,6-hexahydro-11-alpha-methyl-, 3-phenethyl-, hydrobromide

Structural Information

Molecular Formula
C21H25NO2
SMILES
C[C@@]1([C@H]2CCN([C@H]1CC3=C2C=C(C=C3)O)CCC4=CC=CC=C4)O
InChI
InChI=1S/C21H25NO2/c1-21(24)19-10-12-22(11-9-15-5-3-2-4-6-15)20(21)13-16-7-8-17(23)14-18(16)19/h2-8,14,19-20,23-24H,9-13H2,1H3/t19-,20-,21-/m0/s1
InChIKey
LPXUHNMCZGSVGC-ACRUOGEOSA-N
Compound name
(1S,9S,13S)-13-methyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.18854 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.19582 180.2
[M+Na]+ 346.17776 194.3
[M+NH4]+ 341.22236 191.0
[M+K]+ 362.15170 183.3
[M-H]- 322.18126 184.3
[M+Na-2H]- 344.16321 186.2
[M]+ 323.18799 183.7
[M]- 323.18909 183.7
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.