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

136
Patents

299.18854 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.195816 173.1
[M+Na]+ 322.177758 179.2
[M-H]- 298.181264 179.2
[M+NH4]+ 317.222363 184.3
[M+K]+ 338.151698 175.6
[M+H-H2O]+ 282.185800 163.5
[M+HCOO]- 344.186741 182.0
[M+CH3COO]- 358.202391 181.5
[M+Na-2H]- 320.163206 177.3
[M]+ 299.18799142 169.8
[M]- 299.18908858 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

literature stripe

Patent stripe

patents stripe