CID 22871

Alpha,alpha-bis(2-piperidinoethyl)-1-naphthaleneacetic acid dihydrochloride

Structural Information

Molecular Formula
C26H36N2O2
SMILES
C1CCN(CC1)CCC(CCN2CCCCC2)(C3=CC=CC4=CC=CC=C43)C(=O)O
InChI
InChI=1S/C26H36N2O2/c29-25(30)26(14-20-27-16-5-1-6-17-27,15-21-28-18-7-2-8-19-28)24-13-9-11-22-10-3-4-12-23(22)24/h3-4,9-13H,1-2,5-8,14-21H2,(H,29,30)
InChIKey
XVOULKHHVWIMOO-UHFFFAOYSA-N
Compound name
2-naphthalen-1-yl-4-piperidin-1-yl-2-(2-piperidin-1-ylethyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.27768 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.284956 203.0
[M+Na]+ 431.266898 201.0
[M-H]- 407.270404 205.5
[M+NH4]+ 426.311503 209.1
[M+K]+ 447.240838 194.7
[M+H-H2O]+ 391.274940 190.9
[M+HCOO]- 453.275881 209.1
[M+CH3COO]- 467.291531 222.1
[M+Na-2H]- 429.252346 202.7
[M]+ 408.27713142 193.7
[M]- 408.27822858 193.7
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.