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 267.0
[M+Na]+ 685.49148 262.7
[M-H]- 661.49498 273.4
[M+NH4]+ 680.53608 266.4
[M+K]+ 701.46542 252.8
[M+H-H2O]+ 645.49952 259.2
[M+HCOO]- 707.50046 269.3
[M+CH3COO]- 721.51611 253.4
[M+Na-2H]- 683.47693 260.0
[M]+ 662.50171 258.1
[M]- 662.50281 258.1
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.