CID 174174

Refchem:1092872

Structural Information

Molecular Formula
C17H23NO3
SMILES
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3
InChI
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16?
InChIKey
RKUNBYITZUJHSG-PJPHBNEVSA-N
Compound name
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

31450
References

93554
Patents

289.1678 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.175076 169.6
[M+Na]+ 312.157018 173.3
[M-H]- 288.160524 171.8
[M+NH4]+ 307.201623 186.1
[M+K]+ 328.130958 170.0
[M+H-H2O]+ 272.165060 162.3
[M+HCOO]- 334.166001 183.4
[M+CH3COO]- 348.181651 199.9
[M+Na-2H]- 310.142466 169.3
[M]+ 289.16725142 167.2
[M]- 289.16834858 167.2
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.