CID 58810

Mandelic acid, alpha-isopropyl-, 1-methyl-1,2,5,6-tetrahydro-3-pyridylmethyl ester, hydrochloride

Structural Information

Molecular Formula
C18H25NO3
SMILES
CC(C)C(C1=CC=CC=C1)(C(=O)OCC2=CCCN(C2)C)O
InChI
InChI=1S/C18H25NO3/c1-14(2)18(21,16-9-5-4-6-10-16)17(20)22-13-15-8-7-11-19(3)12-15/h4-6,8-10,14,21H,7,11-13H2,1-3H3
InChIKey
MBISPDKSTWZXOW-UHFFFAOYSA-N
Compound name
(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methyl 2-hydroxy-3-methyl-2-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.18344 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.19072 173.4
[M+Na]+ 326.17266 183.9
[M+NH4]+ 321.21726 179.6
[M+K]+ 342.14660 178.8
[M-H]- 302.17616 174.9
[M+Na-2H]- 324.15811 178.9
[M]+ 303.18289 175.2
[M]- 303.18399 175.2
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.