CID 171904482

Hyoscyamine aldehyde

Structural Information

Molecular Formula
C17H21NO3
SMILES
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](C=O)C3=CC=CC=C3
InChI
InChI=1S/C17H21NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,11,13-16H,7-10H2,1H3/t13-,14+,15?,16-/m1/s1
InChIKey
RMBZQGMKGCCRKF-VFSICIBPSA-N
Compound name
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-oxo-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.15213 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.159406 168.3
[M+Na]+ 310.141348 172.6
[M-H]- 286.144854 171.9
[M+NH4]+ 305.185953 185.4
[M+K]+ 326.115288 169.6
[M+H-H2O]+ 270.149390 160.7
[M+HCOO]- 332.150331 183.8
[M+CH3COO]- 346.165981 201.6
[M+Na-2H]- 308.126796 168.4
[M]+ 287.15158142 166.9
[M]- 287.15267858 166.9
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

No patent data available for this compound.