CID 5745412

Chlorodihydromorphide

Structural Information

Molecular Formula
C17H20ClNO2
SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](CC4)Cl
InChI
InChI=1S/C17H20ClNO2/c1-19-7-6-17-10-3-4-11(18)16(17)21-15-13(20)5-2-9(14(15)17)8-12(10)19/h2,5,10-12,16,20H,3-4,6-8H2,1H3/t10-,11-,12+,16-,17-/m0/s1
InChIKey
LPDXKVXGVZJEDR-ZFDIKFDDSA-N
Compound name
(4R,4aR,7S,7aR,12bS)-7-chloro-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.11826 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.12554 167.6
[M+Na]+ 328.10748 181.0
[M+NH4]+ 323.15208 180.1
[M+K]+ 344.08142 172.7
[M-H]- 304.11098 171.6
[M+Na-2H]- 326.09293 169.0
[M]+ 305.11771 171.2
[M]- 305.11881 171.2
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.