CID 3000667

Scopolamine n-oxide

Structural Information

Molecular Formula
C17H21NO5
SMILES
C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)[O-]
InChI
InChI=1S/C17H21NO5/c1-18(21)13-7-11(8-14(18)16-15(13)23-16)22-17(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+,18?/m1/s1
InChIKey
GSYQNAMOFFWAPF-IILNCVEESA-N
Compound name
[(1R,2R,4S,5S)-9-methyl-9-oxido-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

14
References

363
Patents

319.14197 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.14925 167.4
[M+Na]+ 342.13119 174.4
[M-H]- 318.13469 171.0
[M+NH4]+ 337.17579 178.9
[M+K]+ 358.10513 166.6
[M+H-H2O]+ 302.13923 166.3
[M+HCOO]- 364.14017 178.7
[M+CH3COO]- 378.15582 197.6
[M+Na-2H]- 340.11664 172.7
[M]+ 319.14142 168.7
[M]- 319.14252 168.7
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.