CID 5462437

Neopine

Structural Information

Molecular Formula
C18H21NO3
SMILES
CN1CC[C@]23[C@@H]4[C@H](CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4)O
InChI
InChI=1S/C18H21NO3/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/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3/t12-,13+,17+,18+/m1/s1
InChIKey
NNDKZTBFZTWKLA-QISBLDNZSA-N
Compound name
(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

356
Patents

299.15213 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.159406 168.2
[M+Na]+ 322.141348 175.4
[M-H]- 298.144854 171.6
[M+NH4]+ 317.185953 188.1
[M+K]+ 338.115288 171.7
[M+H-H2O]+ 282.149390 160.1
[M+HCOO]- 344.150331 178.1
[M+CH3COO]- 358.165981 178.4
[M+Na-2H]- 320.126796 172.6
[M]+ 299.15158142 168.8
[M]- 299.15267858 168.8
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

No patent data available for this compound.