CID 24843279

Tilorone bis(propyl iodide)

Structural Information

Molecular Formula
C31H48N2O3
SMILES
CCC[N+](CC)(CC)CCOC1=CC2=C(C=C1)C3=C(C2=O)C=C(C=C3)OCC[N+](CC)(CC)CCC
InChI
InChI=1S/C31H48N2O3/c1-7-17-32(9-3,10-4)19-21-35-25-13-15-27-28-16-14-26(24-30(28)31(34)29(27)23-25)36-22-20-33(11-5,12-6)18-8-2/h13-16,23-24H,7-12,17-22H2,1-6H3/q+2
InChIKey
KGCBNLMVBSPPJW-UHFFFAOYSA-N
Compound name
2-[7-[2-[diethyl(propyl)azaniumyl]ethoxy]-9-oxofluoren-2-yl]oxyethyl-diethyl-propylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.3665 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.37378 233.4
[M+Na]+ 519.35572 235.9
[M-H]- 495.35922 239.6
[M+NH4]+ 514.40032 245.0
[M+K]+ 535.32966 220.4
[M+H-H2O]+ 479.36376 229.8
[M+HCOO]- 541.36470 251.3
[M+CH3COO]- 555.38035 243.5
[M+Na-2H]- 517.34117 239.8
[M]+ 496.36595 241.3
[M]- 496.36705 241.3
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.