CID 5745811

63868-38-2

Structural Information

Molecular Formula
C20H25NO3
SMILES
CC(C)[C@]12C(=O)CC[C@@H]3[C@]14CCN([C@@H]3CC5=C4C(=C(C=C5)O)O2)C
InChI
InChI=1S/C20H25NO3/c1-11(2)20-16(23)7-5-13-14-10-12-4-6-15(22)18(24-20)17(12)19(13,20)8-9-21(14)3/h4,6,11,13-14,22H,5,7-10H2,1-3H3/t13-,14+,19-,20-/m0/s1
InChIKey
OIADSCSXAVYURL-ILWKUFEGSA-N
Compound name
(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7a-propan-2-yl-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

327.18344 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.19072 177.2
[M+Na]+ 350.17266 183.6
[M-H]- 326.17616 180.0
[M+NH4]+ 345.21726 197.7
[M+K]+ 366.14660 179.6
[M+H-H2O]+ 310.18070 169.1
[M+HCOO]- 372.18164 183.9
[M+CH3COO]- 386.19729 186.2
[M+Na-2H]- 348.15811 179.5
[M]+ 327.18289 176.0
[M]- 327.18399 176.0
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.