CID 4364169

88233-61-8

Structural Information

Molecular Formula
C42H66N2O4
SMILES
CCCCOC1=CC=C(C=C1)C(=O)C(CCC(C[N+]2(CCCCCC2)C)C(=O)C3=CC=C(C=C3)OCCCC)C[N+]4(CCCCCC4)C
InChI
InChI=1S/C42H66N2O4/c1-5-7-31-47-39-23-19-35(20-24-39)41(45)37(33-43(3)27-13-9-10-14-28-43)17-18-38(34-44(4)29-15-11-12-16-30-44)42(46)36-21-25-40(26-22-36)48-32-8-6-2/h19-26,37-38H,5-18,27-34H2,1-4H3/q+2
InChIKey
HZQBNIXCSYZYBH-UHFFFAOYSA-N
Compound name
1,6-bis(4-butoxyphenyl)-2,5-bis[(1-methylazepan-1-ium-1-yl)methyl]hexane-1,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.50226 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.50954 259.1
[M+Na]+ 685.49148 264.6
[M+NH4]+ 680.53608 263.8
[M+K]+ 701.46542 257.3
[M-H]- 661.49498 263.8
[M+Na-2H]- 683.47693 262.7
[M]+ 662.50171 261.8
[M]- 662.50281 261.8
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.