CID 10731100

Atropine impurity b crs

Structural Information

Molecular Formula
C16H21NO3
SMILES
C1C[C@H]2CC(C[C@@H]1N2)OC(=O)[C@@H](CO)C3=CC=CC=C3
InChI
InChI=1S/C16H21NO3/c18-10-15(11-4-2-1-3-5-11)16(19)20-14-8-12-6-7-13(9-14)17-12/h1-5,12-15,17-18H,6-10H2/t12-,13+,14?,15-/m0/s1
InChIKey
ATKYNAZQGVYHIB-IXXDHKBRSA-N
Compound name
[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

147
Patents

275.15213 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.15941 165.0
[M+Na]+ 298.14135 167.7
[M-H]- 274.14485 165.6
[M+NH4]+ 293.18595 181.0
[M+K]+ 314.11529 163.8
[M+H-H2O]+ 258.14939 157.9
[M+HCOO]- 320.15033 177.7
[M+CH3COO]- 334.16598 193.3
[M+Na-2H]- 296.12680 165.5
[M]+ 275.15158 160.0
[M]- 275.15268 160.0
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

patents stripe