CID 13332799

1-(5'-phenylpentadiyn-2',4'-yl)-4-phenyl-4-propionyloxypiperidine hydrochloride

Structural Information

Molecular Formula
C25H25NO2
SMILES
CCC(=O)OC1(CCN(CC1)CC#CC#CC2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C25H25NO2/c1-2-24(27)28-25(23-15-9-4-10-16-23)17-20-26(21-18-25)19-11-5-8-14-22-12-6-3-7-13-22/h3-4,6-7,9-10,12-13,15-16H,2,17-21H2,1H3
InChIKey
IHWVJRITOUJFMM-UHFFFAOYSA-N
Compound name
[4-phenyl-1-(5-phenylpenta-2,4-diynyl)piperidin-4-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.18854 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.19582 195.0
[M+Na]+ 394.17776 203.7
[M-H]- 370.18126 197.1
[M+NH4]+ 389.22236 202.2
[M+K]+ 410.15170 191.9
[M+H-H2O]+ 354.18580 177.5
[M+HCOO]- 416.18674 199.4
[M+CH3COO]- 430.20239 198.3
[M+Na-2H]- 392.16321 192.5
[M]+ 371.18799 183.8
[M]- 371.18909 183.8
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.