CID 3094833

88233-59-4

Structural Information

Molecular Formula
C38H58N2O4
SMILES
CCOC1=CC=C(C=C1)C(=O)C(CCC(C[N+]2(CCCCCC2)C)C(=O)C3=CC=C(C=C3)OCC)C[N+]4(CCCCCC4)C
InChI
InChI=1S/C38H58N2O4/c1-5-43-35-21-17-31(18-22-35)37(41)33(29-39(3)25-11-7-8-12-26-39)15-16-34(30-40(4)27-13-9-10-14-28-40)38(42)32-19-23-36(24-20-32)44-6-2/h17-24,33-34H,5-16,25-30H2,1-4H3/q+2
InChIKey
RJRNNBYCWWOHJK-UHFFFAOYSA-N
Compound name
1,6-bis(4-ethoxyphenyl)-2,5-bis[(1-methylazepan-1-ium-1-yl)methyl]hexane-1,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

606.43964 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.44692 246.5
[M+Na]+ 629.42886 252.6
[M+NH4]+ 624.47346 251.8
[M+K]+ 645.40280 246.0
[M-H]- 605.43236 251.4
[M+Na-2H]- 627.41431 250.9
[M]+ 606.43909 249.4
[M]- 606.44019 249.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.