CID 3071705

1,8-bis(4-methoxyphenyl)-2,7-bis(1-piperidinylmethyl)-1,8-octanedione dihydrochloride

Structural Information

Molecular Formula
C34H48N2O4
SMILES
COC1=CC=C(C=C1)C(=O)C(CCCCC(CN2CCCCC2)C(=O)C3=CC=C(C=C3)OC)CN4CCCCC4
InChI
InChI=1S/C34H48N2O4/c1-39-31-17-13-27(14-18-31)33(37)29(25-35-21-7-3-8-22-35)11-5-6-12-30(26-36-23-9-4-10-24-36)34(38)28-15-19-32(40-2)20-16-28/h13-20,29-30H,3-12,21-26H2,1-2H3
InChIKey
WZVXOSLRDCQYGW-UHFFFAOYSA-N
Compound name
1,8-bis(4-methoxyphenyl)-2,7-bis(piperidin-1-ylmethyl)octane-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.3614 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.36868 238.2
[M+Na]+ 571.35062 232.3
[M-H]- 547.35412 243.0
[M+NH4]+ 566.39522 237.2
[M+K]+ 587.32456 227.6
[M+H-H2O]+ 531.35866 223.5
[M+HCOO]- 593.35960 243.5
[M+CH3COO]- 607.37525 252.1
[M+Na-2H]- 569.33607 229.2
[M]+ 548.36085 233.0
[M]- 548.36195 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.