CID 3071713

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

Structural Information

Molecular Formula
C42H64N2O4
SMILES
CCCCCOC1=CC=C(C=C1)C(=O)C(CCCCC(CN2CCCCC2)C(=O)C3=CC=C(C=C3)OCCCCC)CN4CCCCC4
InChI
InChI=1S/C42H64N2O4/c1-3-5-15-31-47-39-23-19-35(20-24-39)41(45)37(33-43-27-11-7-12-28-43)17-9-10-18-38(34-44-29-13-8-14-30-44)42(46)36-21-25-40(26-22-36)48-32-16-6-4-2/h19-26,37-38H,3-18,27-34H2,1-2H3
InChIKey
KGCRFIBKPFWAAR-UHFFFAOYSA-N
Compound name
1,8-bis(4-pentoxyphenyl)-2,7-bis(piperidin-1-ylmethyl)octane-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

660.48663 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.49391 269.9
[M+Na]+ 683.47585 260.3
[M-H]- 659.47935 272.8
[M+NH4]+ 678.52045 264.0
[M+K]+ 699.44979 254.1
[M+H-H2O]+ 643.48389 253.7
[M+HCOO]- 705.48483 272.4
[M+CH3COO]- 719.50048 273.9
[M+Na-2H]- 681.46130 257.0
[M]+ 660.48608 267.1
[M]- 660.48718 267.1
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.