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]+ 298.143776 167.2
[M+Na]+ 320.125718 175.5
[M-H]- 296.129224 171.1
[M+NH4]+ 315.170323 187.3
[M+K]+ 336.099658 171.6
[M+H-H2O]+ 280.133760 159.1
[M+HCOO]- 342.134701 178.6
[M+CH3COO]- 356.150351 178.0
[M+Na-2H]- 318.111166 172.6
[M]+ 297.13595142 169.3
[M]- 297.13704858 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