CID 380276

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

Structural Information

Molecular Formula
C19H31NO3
SMILES
CCCC#CC(C1CCCCC1)(C(=O)OC2CCN(CC2)C)O
InChI
InChI=1S/C19H31NO3/c1-3-4-8-13-19(22,16-9-6-5-7-10-16)18(21)23-17-11-14-20(2)15-12-17/h16-17,22H,3-7,9-12,14-15H2,1-2H3
InChIKey
FJMAJRUJYYJVLU-UHFFFAOYSA-N
Compound name
(1-methylpiperidin-4-yl) 2-cyclohexyl-2-hydroxyhept-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.2304 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.23768 181.1
[M+Na]+ 344.21962 188.3
[M+NH4]+ 339.26422 183.5
[M+K]+ 360.19356 179.9
[M-H]- 320.22312 173.7
[M+Na-2H]- 342.20507 180.1
[M]+ 321.22985 178.8
[M]- 321.23095 178.8
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.