CID 14991

Mandelic acid, alpha-cyclohexyl-, 1-methyl-3-piperidyl ester, hydrochloride

Structural Information

Molecular Formula
C20H29NO3
SMILES
CN1CCCC(C1)OC(=O)C(C2CCCCC2)(C3=CC=CC=C3)O
InChI
InChI=1S/C20H29NO3/c1-21-14-8-13-18(15-21)24-19(22)20(23,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17-18,23H,3,6-8,11-15H2,1H3
InChIKey
LCFBCKSQWVQIBY-UHFFFAOYSA-N
Compound name
(1-methylpiperidin-3-yl) 2-cyclohexyl-2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

355
Patents

331.21475 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.22203 181.4
[M+Na]+ 354.20397 181.0
[M-H]- 330.20747 185.7
[M+NH4]+ 349.24857 191.6
[M+K]+ 370.17791 177.6
[M+H-H2O]+ 314.21201 171.8
[M+HCOO]- 376.21295 191.6
[M+CH3COO]- 390.22860 205.4
[M+Na-2H]- 352.18942 181.3
[M]+ 331.21420 172.6
[M]- 331.21530 172.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe