CID 5361874

Proxorphan

Structural Information

Molecular Formula
C19H25NO2
SMILES
C1COC[C@@]23[C@@H]1[C@@H](CC4=C2C=C(C=C4)O)N(CC3)CC5CC5
InChI
InChI=1S/C19H25NO2/c21-15-4-3-14-9-18-16-5-8-22-12-19(16,17(14)10-15)6-7-20(18)11-13-1-2-13/h3-4,10,13,16,18,21H,1-2,5-9,11-12H2/t16-,18+,19-/m0/s1
InChIKey
USEITRSTDJBLBU-UHOSZYNNSA-N
Compound name
(1S,9R,10R)-17-(cyclopropylmethyl)-13-oxa-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

132
Patents

299.18854 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.19582 173.1
[M+Na]+ 322.17776 179.2
[M-H]- 298.18126 179.2
[M+NH4]+ 317.22236 184.3
[M+K]+ 338.15170 175.6
[M+H-H2O]+ 282.18580 163.5
[M+HCOO]- 344.18674 182.0
[M+CH3COO]- 358.20239 181.5
[M+Na-2H]- 320.16321 177.3
[M]+ 299.18799 169.8
[M]- 299.18909 169.8
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.