CID 24833992

88233-60-7

Structural Information

Molecular Formula
C40H62N2O4
SMILES
CCCOC1=CC=C(C=C1)C(=O)C(CCC(C[N+]2(CCCCCC2)C)C(=O)C3=CC=C(C=C3)OCCC)C[N+]4(CCCCCC4)C
InChI
InChI=1S/C40H62N2O4/c1-5-29-45-37-21-17-33(18-22-37)39(43)35(31-41(3)25-11-7-8-12-26-41)15-16-36(32-42(4)27-13-9-10-14-28-42)40(44)34-19-23-38(24-20-34)46-30-6-2/h17-24,35-36H,5-16,25-32H2,1-4H3/q+2
InChIKey
XMHLZAHIUHUCOP-UHFFFAOYSA-N
Compound name
2,5-bis[(1-methylazepan-1-ium-1-yl)methyl]-1,6-bis(4-propoxyphenyl)hexane-1,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.47095 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.47823 252.8
[M+Na]+ 657.46017 258.6
[M+NH4]+ 652.50477 257.8
[M+K]+ 673.43411 251.7
[M-H]- 633.46367 257.7
[M+Na-2H]- 655.44562 256.8
[M]+ 634.47040 255.6
[M]- 634.47150 255.6
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.