CID 101685

Neopine, hydrobromide

Structural Information

Molecular Formula
C18H21NO3
SMILES
CN1CCC23C4C(CC=C2C1CC5=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
InChIKey
NNDKZTBFZTWKLA-UHFFFAOYSA-N
Compound name
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
1
Annotation Hits

5
References

346
Patents

299.15213 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.15941 168.2
[M+Na]+ 322.14135 175.4
[M-H]- 298.14485 171.6
[M+NH4]+ 317.18595 188.1
[M+K]+ 338.11529 171.7
[M+H-H2O]+ 282.14939 160.1
[M+HCOO]- 344.15033 178.1
[M+CH3COO]- 358.16598 178.4
[M+Na-2H]- 320.12680 172.6
[M]+ 299.15158 168.8
[M]- 299.15268 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

literature stripe

Patent stripe

patents stripe