CID 3661

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate

Structural Information

Molecular Formula
C17H23NO3
SMILES
CN1C2CCC1CC(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
InChIKey
RKUNBYITZUJHSG-UHFFFAOYSA-N
Compound name
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

31449
References

91585
Patents

289.1678 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.17508 169.6
[M+Na]+ 312.15702 173.3
[M-H]- 288.16052 171.8
[M+NH4]+ 307.20162 186.1
[M+K]+ 328.13096 170.0
[M+H-H2O]+ 272.16506 162.3
[M+HCOO]- 334.16600 183.4
[M+CH3COO]- 348.18165 199.9
[M+Na-2H]- 310.14247 169.3
[M]+ 289.16725 167.2
[M]- 289.16835 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.