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 184.3
[M+Na]+ 375.20432 188.0
[M-H]- 351.20782 187.7
[M+NH4]+ 370.24892 199.6
[M+K]+ 391.17826 182.6
[M+H-H2O]+ 335.21236 172.8
[M+HCOO]- 397.21330 188.2
[M+CH3COO]- 411.22895 191.1
[M+Na-2H]- 373.18977 184.6
[M]+ 352.21455 178.1
[M]- 352.21565 178.1
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.