CID 56556

4-(1-methyl-1,2,3,6-tetrahydropyridyl)methyl isopropylphenylglycolate hydrochloride

Structural Information

Molecular Formula
C18H25NO3
SMILES
CC(C)C(C1=CC=CC=C1)(C(=O)OCC2=CCN(CC2)C)O
InChI
InChI=1S/C18H25NO3/c1-14(2)18(21,16-7-5-4-6-8-16)17(20)22-13-15-9-11-19(3)12-10-15/h4-9,14,21H,10-13H2,1-3H3
InChIKey
VZCBERXKHILZBM-UHFFFAOYSA-N
Compound name
(1-methyl-3,6-dihydro-2H-pyridin-4-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 173.7
[M+Na]+ 326.17266 177.0
[M-H]- 302.17616 176.6
[M+NH4]+ 321.21726 186.1
[M+K]+ 342.14660 174.2
[M+H-H2O]+ 286.18070 165.6
[M+HCOO]- 348.18164 188.3
[M+CH3COO]- 362.19729 202.6
[M+Na-2H]- 324.15811 175.1
[M]+ 303.18289 172.2
[M]- 303.18399 172.2
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.