CID 58819

101711-09-5

Structural Information

Molecular Formula
C20H27NO3
SMILES
CCC(C)C#CC(C1=CC=CC=C1)(C(=O)OC2CCN(CC2)C)O
InChI
InChI=1S/C20H27NO3/c1-4-16(2)10-13-20(23,17-8-6-5-7-9-17)19(22)24-18-11-14-21(3)15-12-18/h5-9,16,18,23H,4,11-12,14-15H2,1-3H3
InChIKey
HDUXUOVCPBZSCM-UHFFFAOYSA-N
Compound name
(1-methylpiperidin-4-yl) 2-hydroxy-5-methyl-2-phenylhept-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.1991 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.20638 183.4
[M+Na]+ 352.18832 188.2
[M-H]- 328.19182 183.7
[M+NH4]+ 347.23292 193.1
[M+K]+ 368.16226 182.6
[M+H-H2O]+ 312.19636 169.3
[M+HCOO]- 374.19730 191.0
[M+CH3COO]- 388.21295 211.5
[M+Na-2H]- 350.17377 181.8
[M]+ 329.19855 174.9
[M]- 329.19965 174.9
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.