CID 24847630

102612-63-5

Structural Information

Molecular Formula
C20H29NO3
SMILES
CCC(CC)(C(C1=CC=CC=C1)C(=O)OCC2=CCN(CC2)C)O
InChI
InChI=1S/C20H29NO3/c1-4-20(23,5-2)18(17-9-7-6-8-10-17)19(22)24-15-16-11-13-21(3)14-12-16/h6-11,18,23H,4-5,12-15H2,1-3H3
InChIKey
CYXOVRQCXRPCQM-UHFFFAOYSA-N
Compound name
(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl 3-ethyl-3-hydroxy-2-phenylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.21475 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.222026 182.8
[M+Na]+ 354.203968 185.1
[M-H]- 330.207474 185.2
[M+NH4]+ 349.248573 194.0
[M+K]+ 370.177908 182.0
[M+H-H2O]+ 314.212010 174.3
[M+HCOO]- 376.212951 196.6
[M+CH3COO]- 390.228601 208.6
[M+Na-2H]- 352.189416 183.1
[M]+ 331.21420142 181.9
[M]- 331.21529858 181.9
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.