CID 48645

Ammonium, hexamethylenebis(4-methyl-6-(2,2,6-trimethylcyclohexyl)hexyl)bis(dimethyl-, dibromide

Structural Information

Molecular Formula
C42H86N2
SMILES
CC1CCCC(C1CCC(C)CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCC(C)CCC2C(CCCC2(C)C)C)(C)C
InChI
InChI=1S/C42H86N2/c1-35(25-27-39-37(3)23-17-29-41(39,5)6)21-19-33-43(9,10)31-15-13-14-16-32-44(11,12)34-20-22-36(2)26-28-40-38(4)24-18-30-42(40,7)8/h35-40H,13-34H2,1-12H3/q+2
InChIKey
QUQKSMSWCVUUNT-UHFFFAOYSA-N
Compound name
6-[dimethyl-[4-methyl-6-(2,2,6-trimethylcyclohexyl)hexyl]azaniumyl]hexyl-dimethyl-[4-methyl-6-(2,2,6-trimethylcyclohexyl)hexyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.6791 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.68638 259.4
[M+Na]+ 641.66832 252.7
[M-H]- 617.67182 288.8
[M+NH4]+ 636.71292 298.5
[M+K]+ 657.64226 237.8
[M+H-H2O]+ 601.67636 256.6
[M+HCOO]- 663.67730 314.3
[M+CH3COO]- 677.69295 273.2
[M+Na-2H]- 639.65377 254.7
[M]+ 618.67855 292.7
[M]- 618.67965 292.7
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.