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 179.6
[M+Na]+ 344.21962 182.6
[M-H]- 320.22312 179.4
[M+NH4]+ 339.26422 189.7
[M+K]+ 360.19356 177.1
[M+H-H2O]+ 304.22766 166.0
[M+HCOO]- 366.22860 184.8
[M+CH3COO]- 380.24425 209.2
[M+Na-2H]- 342.20507 177.4
[M]+ 321.22985 167.9
[M]- 321.23095 167.9
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

No patent data available for this compound.