CID 22141787

Di-methoxycinnamidopropyl ethyldimonium chloride ether

Structural Information

Molecular Formula
C34H52N4O5
SMILES
C[N+](CCOCC[N+](CCCNC(=O)/C=C/C1=CC=C(C=C1)OC)(C)C)(CCCNC(=O)/C=C/C2=CC=C(C=C2)OC)C
InChI
InChI=1S/C34H50N4O5/c1-37(2,23-7-21-35-33(39)19-13-29-9-15-31(41-5)16-10-29)25-27-43-28-26-38(3,4)24-8-22-36-34(40)20-14-30-11-17-32(42-6)18-12-30/h9-20H,7-8,21-28H2,1-6H3/p+2/b19-13+,20-14+
InChIKey
CVDCQOWSBUSSTQ-IWGRKNQJSA-P
Compound name
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-[2-[2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

596.3938 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.40108 250.5
[M+Na]+ 619.38302 267.5
[M-H]- 595.38652 258.9
[M+NH4]+ 614.42762 259.9
[M+K]+ 635.35696 232.8
[M+H-H2O]+ 579.39106 243.9
[M+HCOO]- 641.39200 276.1
[M+CH3COO]- 655.40765 259.2
[M+Na-2H]- 617.36847 255.5
[M]+ 596.39325 247.1
[M]- 596.39435 247.1
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.