CID 71183

N-methylscopolamine

Structural Information

Molecular Formula
C18H24NO4
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)C
InChI
InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12?,13-,14-,15+,16-,17+/m1/s1
InChIKey
LZCOQTDXKCNBEE-XJMZPCNVSA-N
Compound name
[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

1101
References

10241
Patents

318.17053 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.177806 168.6
[M+Na]+ 341.159748 176.2
[M-H]- 317.163254 173.7
[M+NH4]+ 336.204353 181.0
[M+K]+ 357.133688 167.8
[M+H-H2O]+ 301.167790 165.3
[M+HCOO]- 363.168731 180.1
[M+CH3COO]- 377.184381 201.4
[M+Na-2H]- 339.145196 173.7
[M]+ 318.16998142 171.2
[M]- 318.17107858 171.2
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.