CID 990135

2,2'-((9-oxo-9h-fluorene-2,7-diyl)bis(oxy))bis(n,n-diethyl-n-methylethanaminium) diiodide

Structural Information

Molecular Formula
C27H40N2O3
SMILES
CC[N+](C)(CC)CCOC1=CC2=C(C=C1)C3=C(C2=O)C=C(C=C3)OCC[N+](C)(CC)CC
InChI
InChI=1S/C27H40N2O3/c1-7-28(5,8-2)15-17-31-21-11-13-23-24-14-12-22(20-26(24)27(30)25(23)19-21)32-18-16-29(6,9-3)10-4/h11-14,19-20H,7-10,15-18H2,1-6H3/q+2
InChIKey
TYEZSLQHQJBOGW-UHFFFAOYSA-N
Compound name
2-[7-[2-[diethyl(methyl)azaniumyl]ethoxy]-9-oxofluoren-2-yl]oxyethyl-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.3039 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.31118 214.4
[M+Na]+ 463.29312 218.8
[M-H]- 439.29662 221.6
[M+NH4]+ 458.33772 228.4
[M+K]+ 479.26706 204.1
[M+H-H2O]+ 423.30116 211.7
[M+HCOO]- 485.30210 233.9
[M+CH3COO]- 499.31775 232.0
[M+Na-2H]- 461.27857 222.9
[M]+ 440.30335 221.1
[M]- 440.30445 221.1
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.