CID 15378789

6-o-demethylthebaine

Structural Information

Molecular Formula
C18H19NO3
SMILES
CN1CC[C@]23[C@@H]4C(=CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4)O
InChI
InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/t12-,17+,18+/m1/s1
InChIKey
LZBSENLMWCKCPN-UUWFMWQGSA-N
Compound name
(4R,7aR,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

297.1365 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.14378 167.2
[M+Na]+ 320.12572 175.5
[M-H]- 296.12922 171.1
[M+NH4]+ 315.17032 187.3
[M+K]+ 336.09966 171.6
[M+H-H2O]+ 280.13376 159.1
[M+HCOO]- 342.13470 178.6
[M+CH3COO]- 356.15035 178.0
[M+Na-2H]- 318.11117 172.6
[M]+ 297.13595 169.3
[M]- 297.13705 169.3
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