CID 13371146

1-methyl-4-piperidyl cyclohexyl(phenylethynyl)glycolate hydrochloride

Structural Information

Molecular Formula
C22H29NO3
SMILES
CN1CCC(CC1)OC(=O)C(C#CC2=CC=CC=C2)(C3CCCCC3)O
InChI
InChI=1S/C22H29NO3/c1-23-16-13-20(14-17-23)26-21(24)22(25,19-10-6-3-7-11-19)15-12-18-8-4-2-5-9-18/h2,4-5,8-9,19-20,25H,3,6-7,10-11,13-14,16-17H2,1H3
InChIKey
AOSZLPBAHHVHGN-UHFFFAOYSA-N
Compound name
(1-methylpiperidin-4-yl) 2-cyclohexyl-2-hydroxy-4-phenylbut-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

355.21475 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.22203 190.0
[M+Na]+ 378.20397 193.1
[M-H]- 354.20747 191.7
[M+NH4]+ 373.24857 198.0
[M+K]+ 394.17791 185.3
[M+H-H2O]+ 338.21201 174.7
[M+HCOO]- 400.21295 195.1
[M+CH3COO]- 414.22860 213.6
[M+Na-2H]- 376.18942 187.9
[M]+ 355.21420 176.3
[M]- 355.21530 176.3
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