CID 58789

Alpha-cyclopentylmandelic acid (1-methyl-4-piperidyl)methyl ester hydrochloride

Structural Information

Molecular Formula
C20H29NO3
SMILES
CN1CCC(CC1)COC(=O)C(C2CCCC2)(C3=CC=CC=C3)O
InChI
InChI=1S/C20H29NO3/c1-21-13-11-16(12-14-21)15-24-19(22)20(23,18-9-5-6-10-18)17-7-3-2-4-8-17/h2-4,7-8,16,18,23H,5-6,9-15H2,1H3
InChIKey
CTYKRAGXXBQSOL-UHFFFAOYSA-N
Compound name
(1-methylpiperidin-4-yl)methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

331.21475 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.22203 182.2
[M+Na]+ 354.20397 190.7
[M+NH4]+ 349.24857 188.9
[M+K]+ 370.17791 186.9
[M-H]- 330.20747 185.1
[M+Na-2H]- 352.18942 187.1
[M]+ 331.21420 183.9
[M]- 331.21530 183.9
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

patents stripe