CID 5745810

63868-37-1

Structural Information

Molecular Formula
C19H23NO3
SMILES
C[C@]12C(=O)CC[C@@H]3[C@]14CCN([C@@H]3CC5=C4C(=C(C=C5)OC)O2)C
InChI
InChI=1S/C19H23NO3/c1-18-15(21)7-5-12-13-10-11-4-6-14(22-3)17(23-18)16(11)19(12,18)8-9-20(13)2/h4,6,12-13H,5,7-10H2,1-3H3/t12-,13+,18-,19-/m0/s1
InChIKey
QCOFTFMIYPNLOG-ATNYCFDYSA-N
Compound name
(4R,4aR,7aR,12bS)-9-methoxy-3,7a-dimethyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.1678 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.17508 174.1
[M+Na]+ 336.15702 186.2
[M+NH4]+ 331.20162 186.9
[M+K]+ 352.13096 176.8
[M-H]- 312.16052 177.7
[M+Na-2H]- 334.14247 176.2
[M]+ 313.16725 177.2
[M]- 313.16835 177.2
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.