CID 3048352

Alpha-5,9-dimethyl-2'-hydroxy-2(n)-(2-(2-thienyl)ethyl)-6,7-benzomorphan

Structural Information

Molecular Formula
C20H25NOS
SMILES
C[C@H]1[C@@H]2CC3=C([C@@]1(CCN2CCC4=CC=CS4)C)C=C(C=C3)O
InChI
InChI=1S/C20H25NOS/c1-14-19-12-15-5-6-16(22)13-18(15)20(14,2)8-10-21(19)9-7-17-4-3-11-23-17/h3-6,11,13-14,19,22H,7-10,12H2,1-2H3/t14-,19-,20+/m0/s1
InChIKey
NGDYJXMFCWASPD-PNHOKKKMSA-N
Compound name
(1R,9S,13R)-1,13-dimethyl-10-(2-thiophen-2-ylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.16568 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.172956 177.3
[M+Na]+ 350.154898 184.9
[M-H]- 326.158404 181.1
[M+NH4]+ 345.199503 196.8
[M+K]+ 366.128838 178.5
[M+H-H2O]+ 310.162940 170.6
[M+HCOO]- 372.163881 186.7
[M+CH3COO]- 386.179531 187.1
[M+Na-2H]- 348.140346 178.3
[M]+ 327.16513142 177.9
[M]- 327.16622858 177.9
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.