CID 30870

Ethonium

Structural Information

Molecular Formula
C30H62N2O4
SMILES
CCCCCCCCCCOC(=O)C[N+](C)(C)CC[N+](C)(C)CC(=O)OCCCCCCCCCC
InChI
InChI=1S/C30H62N2O4/c1-7-9-11-13-15-17-19-21-25-35-29(33)27-31(3,4)23-24-32(5,6)28-30(34)36-26-22-20-18-16-14-12-10-8-2/h7-28H2,1-6H3/q+2
InChIKey
KTKLVBDIDBPPRG-UHFFFAOYSA-N
Compound name
(2-decoxy-2-oxoethyl)-[2-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]ethyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

60
References

270
Patents

514.47095 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.47823 258.4
[M+Na]+ 537.46017 265.4
[M-H]- 513.46367 255.3
[M+NH4]+ 532.50477 264.1
[M+K]+ 553.43411 261.7
[M+H-H2O]+ 497.46821 247.0
[M+HCOO]- 559.46915 273.3
[M+CH3COO]- 573.48480 246.1
[M+Na-2H]- 535.44562 244.5
[M]+ 514.47040 256.8
[M]- 514.47150 256.8
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.