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]+ 288.15941 168.3
[M+Na]+ 310.14135 172.6
[M-H]- 286.14485 171.9
[M+NH4]+ 305.18595 185.4
[M+K]+ 326.11529 169.6
[M+H-H2O]+ 270.14939 160.7
[M+HCOO]- 332.15033 183.8
[M+CH3COO]- 346.16598 201.6
[M+Na-2H]- 308.12680 168.4
[M]+ 287.15158 166.9
[M]- 287.15268 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.