CID 56508

92956-52-0

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]+ 330.206376 183.0
[M+Na]+ 352.188318 188.1
[M-H]- 328.191824 183.2
[M+NH4]+ 347.232923 192.9
[M+K]+ 368.162258 182.0
[M+H-H2O]+ 312.196360 168.7
[M+HCOO]- 374.197301 191.5
[M+CH3COO]- 388.212951 210.7
[M+Na-2H]- 350.173766 182.5
[M]+ 329.19855142 175.1
[M]- 329.19964858 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.