CID 3000322

Scopolamine

Structural Information

Molecular Formula
C17H21NO4
SMILES
CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4
InChI
InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1
InChIKey
STECJAGHUSJQJN-USLFZFAMSA-N
Compound name
[(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

9820
References

72855
Patents

303.14706 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.15434 170.4
[M+Na]+ 326.13628 182.1
[M+NH4]+ 321.18088 178.7
[M+K]+ 342.11022 180.1
[M-H]- 302.13978 179.7
[M+Na-2H]- 324.12173 173.6
[M]+ 303.14651 175.7
[M]- 303.14761 175.7
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