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]+ 328.17296 177.3
[M+Na]+ 350.15490 184.9
[M-H]- 326.15840 181.1
[M+NH4]+ 345.19950 196.8
[M+K]+ 366.12884 178.5
[M+H-H2O]+ 310.16294 170.6
[M+HCOO]- 372.16388 186.7
[M+CH3COO]- 386.17953 187.1
[M+Na-2H]- 348.14035 178.3
[M]+ 327.16513 177.9
[M]- 327.16623 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.