CID 5486651

1250-84-6

Structural Information

Molecular Formula
C23H27NO5
SMILES
CCCCC(=O)O[C@@]12C=CC(=O)[C@H]3[C@@]14CCN([C@@H]2CC5=C4C(=C(C=C5)OC)O3)C
InChI
InChI=1S/C23H27NO5/c1-4-5-6-18(26)29-23-10-9-15(25)21-22(23)11-12-24(2)17(23)13-14-7-8-16(27-3)20(28-21)19(14)22/h7-10,17,21H,4-6,11-13H2,1-3H3/t17-,21+,22+,23-/m1/s1
InChIKey
GDSYFJWEAHZUOP-LMDOGRNLSA-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] pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.18893 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.19621 194.8
[M+Na]+ 420.17815 205.5
[M+NH4]+ 415.22275 205.3
[M+K]+ 436.15209 196.9
[M-H]- 396.18165 196.9
[M+Na-2H]- 418.16360 195.6
[M]+ 397.18838 197.1
[M]- 397.18948 197.1
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.