CID 5492900

6474-96-0

Structural Information

Molecular Formula
C25H27NO4
SMILES
COC1=C2C3=C(C[C@@H]4[C@]5([C@]3(CCN4CCC6=CC=CC=C6)[C@@H](O2)C(=O)CC5)O)C=C1
InChI
InChI=1S/C25H27NO4/c1-29-19-8-7-17-15-20-25(28)11-9-18(27)23-24(25,21(17)22(19)30-23)12-14-26(20)13-10-16-5-3-2-4-6-16/h2-8,20,23,28H,9-15H2,1H3/t20-,23+,24+,25-/m1/s1
InChIKey
MSSJSKXBOBHMMV-AKAGGGOCSA-N
Compound name
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-(2-phenylethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

405.194 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.20128 198.1
[M+Na]+ 428.18322 210.8
[M+NH4]+ 423.22782 210.0
[M+K]+ 444.15716 200.4
[M-H]- 404.18672 203.3
[M+Na-2H]- 426.16867 201.5
[M]+ 405.19345 201.8
[M]- 405.19455 201.8
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