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 179.6
[M+Na]+ 346.17776 185.7
[M-H]- 322.18126 181.7
[M+NH4]+ 341.22236 195.5
[M+K]+ 362.15170 179.1
[M+H-H2O]+ 306.18580 170.5
[M+HCOO]- 368.18674 190.8
[M+CH3COO]- 382.20239 188.1
[M+Na-2H]- 344.16321 184.1
[M]+ 323.18799 176.1
[M]- 323.18909 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.