CID 10330518

Aphanorphine

Structural Information

Molecular Formula
C13H17NO
SMILES
C[C@@]12C[C@@H](CC3=C1C=C(C=C3)O)N(C2)C
InChI
InChI=1S/C13H17NO/c1-13-7-10(14(2)8-13)5-9-3-4-11(15)6-12(9)13/h3-4,6,10,15H,5,7-8H2,1-2H3/t10-,13+/m1/s1
InChIKey
FVVVZSVINPVAIU-MFKMUULPSA-N
Compound name
(1R,9R)-1,10-dimethyl-10-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

0
Patents

203.13101 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.138286 146.1
[M+Na]+ 226.120228 155.3
[M-H]- 202.123734 147.7
[M+NH4]+ 221.164833 170.3
[M+K]+ 242.094168 150.9
[M+H-H2O]+ 186.128270 140.7
[M+HCOO]- 248.129211 162.6
[M+CH3COO]- 262.144861 158.7
[M+Na-2H]- 224.105676 152.0
[M]+ 203.13046142 144.9
[M]- 203.13155858 144.9
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

No patent data available for this compound.