CID 6602245

(-)-17-(2-(2-thienyl)ethyl)morphinan-3-ol hydrochloride

Structural Information

Molecular Formula
C22H27NOS
SMILES
C1CC[C@@]23CCN([C@@H]([C@@H]2C1)CC4=C3C=C(C=C4)O)CCC5=CC=CS5
InChI
InChI=1S/C22H27NOS/c24-17-7-6-16-14-21-19-5-1-2-9-22(19,20(16)15-17)10-12-23(21)11-8-18-4-3-13-25-18/h3-4,6-7,13,15,19,21,24H,1-2,5,8-12,14H2/t19-,21+,22+/m0/s1
InChIKey
KVDGCPHHOTUPAM-KSEOMHKRSA-N
Compound name
(1R,9R,10R)-17-(2-thiophen-2-ylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.18134 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.18862 183.0
[M+Na]+ 376.17056 187.6
[M-H]- 352.17406 187.9
[M+NH4]+ 371.21516 200.5
[M+K]+ 392.14450 180.7
[M+H-H2O]+ 336.17860 174.4
[M+HCOO]- 398.17954 189.5
[M+CH3COO]- 412.19519 191.0
[M+Na-2H]- 374.15601 183.0
[M]+ 353.18079 178.7
[M]- 353.18189 178.7
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

patents stripe