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

3
Patents

313.1678 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.175076 171.7
[M+Na]+ 336.157018 179.3
[M-H]- 312.160524 176.1
[M+NH4]+ 331.201623 193.5
[M+K]+ 352.130958 175.6
[M+H-H2O]+ 296.165060 162.9
[M+HCOO]- 358.166001 181.3
[M+CH3COO]- 372.181651 182.0
[M+Na-2H]- 334.142466 175.9
[M]+ 313.16725142 172.4
[M]- 313.16834858 172.4
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

patents stripe