CID 5745726

8-piperidomorphide

Structural Information

Molecular Formula
C22H28N2O2
SMILES
CN1CC[C@]23[C@@H]4C=C[C@@H]([C@H]2[C@H]1CC5=C3C(=C(C=C5)O)O4)N6CCCCC6
InChI
InChI=1S/C22H28N2O2/c1-23-12-9-22-18-8-6-15(24-10-3-2-4-11-24)20(22)16(23)13-14-5-7-17(25)21(26-18)19(14)22/h5-8,15-16,18,20,25H,2-4,9-13H2,1H3/t15-,16+,18-,20-,22+/m0/s1
InChIKey
WBRIHNREOLTCJO-OWHJJQAOSA-N
Compound name
(4R,4aR,5S,7aS,12bS)-3-methyl-5-piperidin-1-yl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.2151 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.22238 187.4
[M+Na]+ 375.20432 199.7
[M+NH4]+ 370.24892 198.9
[M+K]+ 391.17826 191.3
[M-H]- 351.20782 192.7
[M+Na-2H]- 373.18977 188.7
[M]+ 352.21455 190.9
[M]- 352.21565 190.9
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.