CID 3083622

Aposcopolamine

Structural Information

Molecular Formula
C17H19NO3
SMILES
CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(=C)C4=CC=CC=C4
InChI
InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3/t12?,13-,14+,15-,16+
InChIKey
JJNVDCBKBUSUII-LHIUVBILSA-N
Compound name
[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

285.1365 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.14378 166.3
[M+Na]+ 308.12572 179.1
[M+NH4]+ 303.17032 175.3
[M+K]+ 324.09966 176.2
[M-H]- 284.12922 176.3
[M+Na-2H]- 306.11117 170.4
[M]+ 285.13595 172.0
[M]- 285.13705 172.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe