CID 5486617

Dihydrothebaine

Structural Information

Molecular Formula
C19H23NO3
SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=CC4)OC
InChI
InChI=1S/C19H23NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4,6-7,12-13,18H,5,8-10H2,1-3H3/t12-,13+,18-,19-/m0/s1
InChIKey
XJZOLKDBHJPTAT-ATNYCFDYSA-N
Compound name
(4R,4aR,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

117
Patents

313.1678 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.17508 172.6
[M+Na]+ 336.15702 179.6
[M-H]- 312.16052 177.0
[M+NH4]+ 331.20162 192.5
[M+K]+ 352.13096 176.4
[M+H-H2O]+ 296.16506 163.8
[M+HCOO]- 358.16600 183.5
[M+CH3COO]- 372.18165 182.8
[M+Na-2H]- 334.14247 176.6
[M]+ 313.16725 175.0
[M]- 313.16835 175.0
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

patents stripe