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 171.7
[M+Na]+ 336.15702 179.3
[M-H]- 312.16052 176.1
[M+NH4]+ 331.20162 193.5
[M+K]+ 352.13096 175.6
[M+H-H2O]+ 296.16506 162.9
[M+HCOO]- 358.16600 181.3
[M+CH3COO]- 372.18165 182.0
[M+Na-2H]- 334.14247 175.9
[M]+ 313.16725 172.4
[M]- 313.16835 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