CID 24833990

88233-58-3

Structural Information

Molecular Formula
C36H54N2O4
SMILES
C[N+]1(CCCCCC1)CC(CCC(C[N+]2(CCCCCC2)C)C(=O)C3=CC=C(C=C3)OC)C(=O)C4=CC=C(C=C4)OC
InChI
InChI=1S/C36H54N2O4/c1-37(23-9-5-6-10-24-37)27-31(35(39)29-15-19-33(41-3)20-16-29)13-14-32(28-38(2)25-11-7-8-12-26-38)36(40)30-17-21-34(42-4)22-18-30/h15-22,31-32H,5-14,23-28H2,1-4H3/q+2
InChIKey
SCSGMSWYMFCZLJ-UHFFFAOYSA-N
Compound name
1,6-bis(4-methoxyphenyl)-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

578.4084 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.41568 240.2
[M+Na]+ 601.39762 246.5
[M+NH4]+ 596.44222 245.7
[M+K]+ 617.37156 240.3
[M-H]- 577.40112 245.2
[M+Na-2H]- 599.38307 245.0
[M]+ 578.40785 243.1
[M]- 578.40895 243.1
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.