CID 30896

Hexamethylenebis(1,5,9-trimethyldecyl)bis(dimethylammonium bromide)

Structural Information

Molecular Formula
C36H78N2
SMILES
CC(C)CCCC(C)CCCC(C)[N+](C)(C)CCCCCC[N+](C)(C)C(C)CCCC(C)CCCC(C)C
InChI
InChI=1S/C36H78N2/c1-31(2)21-17-23-33(5)25-19-27-35(7)37(9,10)29-15-13-14-16-30-38(11,12)36(8)28-20-26-34(6)24-18-22-32(3)4/h31-36H,13-30H2,1-12H3/q+2
InChIKey
ODRYYZSKAAQCSB-UHFFFAOYSA-N
Compound name
6,10-dimethylundecan-2-yl-[6-[6,10-dimethylundecan-2-yl(dimethyl)azaniumyl]hexyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.6165 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.62378 275.9
[M+Na]+ 561.60572 284.5
[M-H]- 537.60922 272.6
[M+NH4]+ 556.65032 284.0
[M+K]+ 577.57966 286.5
[M+H-H2O]+ 521.61376 265.4
[M+HCOO]- 583.61470 277.8
[M+CH3COO]- 597.63035 261.8
[M+Na-2H]- 559.59117 262.4
[M]+ 538.61595 274.9
[M]- 538.61705 274.9
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.