CID 56508

3-octynoic acid, 2-hydroxy-2-phenyl-, 1-methyl-4-piperidyl ester

Structural Information

Molecular Formula
C20H27NO3
SMILES
CCCCC#CC(C1=CC=CC=C1)(C(=O)ON2CCC(CC2)C)O
InChI
InChI=1S/C20H27NO3/c1-3-4-5-9-14-20(23,18-10-7-6-8-11-18)19(22)24-21-15-12-17(2)13-16-21/h6-8,10-11,17,23H,3-5,12-13,15-16H2,1-2H3
InChIKey
VYJJFRWIBSDKFH-UHFFFAOYSA-N
Compound name
(4-methylpiperidin-1-yl) 2-hydroxy-2-phenyloct-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.1991 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.20638 183.0
[M+Na]+ 352.18832 188.1
[M-H]- 328.19182 183.2
[M+NH4]+ 347.23292 192.9
[M+K]+ 368.16226 182.0
[M+H-H2O]+ 312.19636 168.7
[M+HCOO]- 374.19730 191.5
[M+CH3COO]- 388.21295 210.7
[M+Na-2H]- 350.17377 182.5
[M]+ 329.19855 175.1
[M]- 329.19965 175.1
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.