CID 5490073

Phi-dihydrothebaine

Structural Information

Molecular Formula
C19H23NO3
SMILES
CN1CC[C@]23C=C(CC=C2[C@H]1CC4=C3C(=C(C=C4)OC)O)OC
InChI
InChI=1S/C19H23NO3/c1-20-9-8-19-11-13(22-2)5-6-14(19)15(20)10-12-4-7-16(23-3)18(21)17(12)19/h4,6-7,11,15,21H,5,8-10H2,1-3H3/t15-,19+/m1/s1
InChIKey
UDBMORSDGOBDDA-BEFAXECRSA-N
Compound name
(1S,9R)-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

313.1678 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.17508 175.0
[M+Na]+ 336.15702 189.1
[M+NH4]+ 331.20162 185.7
[M+K]+ 352.13096 179.0
[M-H]- 312.16052 178.5
[M+Na-2H]- 334.14247 180.2
[M]+ 313.16725 178.3
[M]- 313.16835 178.3
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