CID 5492634

Tetrahydrothebaine

Structural Information

Molecular Formula
C19H25NO3
SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(CC4)OC
InChI
InChI=1S/C19H25NO3/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/h4,6,12-13,15,18H,5,7-10H2,1-3H3/t12-,13+,15?,18-,19-/m0/s1
InChIKey
RVJQWONQPCTLDL-SEYRRXLCSA-N
Compound name
(4R,4aR,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

99
Patents

315.18344 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.19072 174.7
[M+Na]+ 338.17266 186.7
[M+NH4]+ 333.21726 186.3
[M+K]+ 354.14660 179.1
[M-H]- 314.17616 178.6
[M+Na-2H]- 336.15811 175.5
[M]+ 315.18289 177.8
[M]- 315.18399 177.8
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