CID 5745728

63813-36-5

Structural Information

Molecular Formula
C18H21NO3
SMILES
CN1CC[C@]23[C@@H]4C=C[C@H]([C@H]2[C@H]1CC5=C3C(=C(C=C5)O)O4)OC
InChI
InChI=1S/C18H21NO3/c1-19-8-7-18-14-6-5-13(21-2)16(18)11(19)9-10-3-4-12(20)17(22-14)15(10)18/h3-6,11,13-14,16,20H,7-9H2,1-2H3/t11-,13-,14+,16-,18-/m1/s1
InChIKey
WRARHXOFVWZVMD-VPVDLENFSA-N
Compound name
(4R,4aR,5R,7aS,12bS)-5-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.15213 Da
Monoisotopic Mass

2.1
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.