CID 13001737

Schembl10118304

Structural Information

Molecular Formula
C17H19NO3
SMILES
COC1=C2C3=C(CC4C5C3(CCN4)C(O2)C(=O)CC5)C=C1
InChI
InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2,5,10-11,16,18H,3-4,6-8H2,1H3
InChIKey
JGORUXKMRLIJSV-UHFFFAOYSA-N
Compound name
9-methoxy-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

404
Patents

285.1365 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.14378 162.9
[M+Na]+ 308.12572 169.0
[M-H]- 284.12922 165.7
[M+NH4]+ 303.17032 182.9
[M+K]+ 324.09966 164.9
[M+H-H2O]+ 268.13376 154.7
[M+HCOO]- 330.13470 171.9
[M+CH3COO]- 344.15035 172.7
[M+Na-2H]- 306.11117 167.5
[M]+ 285.13595 160.6
[M]- 285.13705 160.6
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