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]+ 332.22203 182.8
[M+Na]+ 354.20397 185.1
[M-H]- 330.20747 185.2
[M+NH4]+ 349.24857 194.0
[M+K]+ 370.17791 182.0
[M+H-H2O]+ 314.21201 174.3
[M+HCOO]- 376.21295 196.6
[M+CH3COO]- 390.22860 208.6
[M+Na-2H]- 352.18942 183.1
[M]+ 331.21420 181.9
[M]- 331.21530 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.