CID 5486652

1253-20-9

Structural Information

Molecular Formula
C24H29NO5
SMILES
CCCCCC(=O)O[C@@]12C=CC(=O)[C@H]3[C@@]14CCN([C@@H]2CC5=C4C(=C(C=C5)OC)O3)C
InChI
InChI=1S/C24H29NO5/c1-4-5-6-7-19(27)30-24-11-10-16(26)22-23(24)12-13-25(2)18(24)14-15-8-9-17(28-3)21(29-22)20(15)23/h8-11,18,22H,4-7,12-14H2,1-3H3/t18-,22+,23+,24-/m1/s1
InChIKey
QYZRCIMMWYGCTH-IBURTVSXSA-N
Compound name
[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.20456 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.21184 199.1
[M+Na]+ 434.19378 209.7
[M+NH4]+ 429.23838 209.5
[M+K]+ 450.16772 200.8
[M-H]- 410.19728 201.2
[M+Na-2H]- 432.17923 199.7
[M]+ 411.20401 201.5
[M]- 411.20511 201.5
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.