CID 13371157

1-methyl-4-piperidyl cyclopentyl(1-butynyl)glycolate

Structural Information

Molecular Formula
C17H27NO3
SMILES
CCC#CC(C1CCCC1)(C(=O)OC2CCN(CC2)C)O
InChI
InChI=1S/C17H27NO3/c1-3-4-11-17(20,14-7-5-6-8-14)16(19)21-15-9-12-18(2)13-10-15/h14-15,20H,3,5-10,12-13H2,1-2H3
InChIKey
NOJHANWXLFLOML-UHFFFAOYSA-N
Compound name
(1-methylpiperidin-4-yl) 2-cyclopentyl-2-hydroxyhex-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.1991 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.20638 173.7
[M+Na]+ 316.18832 178.3
[M-H]- 292.19182 174.1
[M+NH4]+ 311.23292 186.6
[M+K]+ 332.16226 173.1
[M+H-H2O]+ 276.19636 160.5
[M+HCOO]- 338.19730 181.4
[M+CH3COO]- 352.21295 203.3
[M+Na-2H]- 314.17377 171.0
[M]+ 293.19855 163.2
[M]- 293.19965 163.2
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.