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]+ 324.195816 179.6
[M+Na]+ 346.177758 185.7
[M-H]- 322.181264 181.7
[M+NH4]+ 341.222363 195.5
[M+K]+ 362.151698 179.1
[M+H-H2O]+ 306.185800 170.5
[M+HCOO]- 368.186741 190.8
[M+CH3COO]- 382.202391 188.1
[M+Na-2H]- 344.163206 184.1
[M]+ 323.18799142 176.1
[M]- 323.18908858 176.1
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.