CID 3078030

1,6-bis(4-ethoxyphenyl)-2,5-bis(1-piperidinylmethyl)-1,6-hexanedione dihydrochloride

Structural Information

Molecular Formula
C34H48N2O4
SMILES
CCOC1=CC=C(C=C1)C(=O)C(CCC(CN2CCCCC2)C(=O)C3=CC=C(C=C3)OCC)CN4CCCCC4
InChI
InChI=1S/C34H48N2O4/c1-3-39-31-17-13-27(14-18-31)33(37)29(25-35-21-7-5-8-22-35)11-12-30(26-36-23-9-6-10-24-36)34(38)28-15-19-32(20-16-28)40-4-2/h13-20,29-30H,3-12,21-26H2,1-2H3
InChIKey
YVTKTAFHZHUQOU-UHFFFAOYSA-N
Compound name
1,6-bis(4-ethoxyphenyl)-2,5-bis(piperidin-1-ylmethyl)hexane-1,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.3614 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.368676 238.2
[M+Na]+ 571.350618 232.3
[M-H]- 547.354124 243.0
[M+NH4]+ 566.395223 237.2
[M+K]+ 587.324558 227.6
[M+H-H2O]+ 531.358660 223.5
[M+HCOO]- 593.359601 243.5
[M+CH3COO]- 607.375251 252.1
[M+Na-2H]- 569.336066 229.2
[M]+ 548.36085142 233.0
[M]- 548.36194858 233.0
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.