CID 73456799

(3-endo)-8-(1-methylethyl)-8-azabicyclo[3.2.1]oct-3-yl alpha-formylbenzeneacetate

Structural Information

Molecular Formula
C19H25NO3
SMILES
CC(C)N1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(C=O)C3=CC=CC=C3
InChI
InChI=1S/C19H25NO3/c1-13(2)20-15-8-9-16(20)11-17(10-15)23-19(22)18(12-21)14-6-4-3-5-7-14/h3-7,12-13,15-18H,8-11H2,1-2H3/t15-,16+,17?,18?
InChIKey
OAGQQBLOOSHJLU-OQSMONGASA-N
Compound name
[(1R,5S)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl] 3-oxo-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.18344 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.19072 177.5
[M+Na]+ 338.17266 180.6
[M-H]- 314.17616 180.8
[M+NH4]+ 333.21726 193.4
[M+K]+ 354.14660 177.7
[M+H-H2O]+ 298.18070 169.8
[M+HCOO]- 360.18164 191.3
[M+CH3COO]- 374.19729 208.4
[M+Na-2H]- 336.15811 175.4
[M]+ 315.18289 176.2
[M]- 315.18399 176.2
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.