CID 56544

93101-40-7

Structural Information

Molecular Formula
C19H27NO3
SMILES
CC(C)C(C1=CC=CC=C1)(C(=O)OCCC2=CCN(CC2)C)O
InChI
InChI=1S/C19H27NO3/c1-15(2)19(22,17-7-5-4-6-8-17)18(21)23-14-11-16-9-12-20(3)13-10-16/h4-9,15,22H,10-14H2,1-3H3
InChIKey
ACUUGWZGMVEBOS-UHFFFAOYSA-N
Compound name
2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl 2-hydroxy-3-methyl-2-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.1991 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.20638 178.2
[M+Na]+ 340.18832 181.1
[M-H]- 316.19182 180.9
[M+NH4]+ 335.23292 190.1
[M+K]+ 356.16226 178.1
[M+H-H2O]+ 300.19636 169.9
[M+HCOO]- 362.19730 192.5
[M+CH3COO]- 376.21295 205.6
[M+Na-2H]- 338.17377 179.1
[M]+ 317.19855 177.1
[M]- 317.19965 177.1
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.