CID 48108

Undecamethylenebis(dimethyl(1-methyl-3-(2,2,6-trimethylcyclohexyl)propyl)ammonium bromide)

Structural Information

Molecular Formula
C41H84N2
SMILES
CC1CCCC(C1CCC(C)[N+](C)(C)CCCCCCCCCCC[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)(C)C
InChI
InChI=1S/C41H84N2/c1-34-24-22-30-40(5,6)38(34)28-26-36(3)42(9,10)32-20-18-16-14-13-15-17-19-21-33-43(11,12)37(4)27-29-39-35(2)25-23-31-41(39,7)8/h34-39H,13-33H2,1-12H3/q+2
InChIKey
ICVLEYRUFDCSCV-UHFFFAOYSA-N
Compound name
11-[dimethyl-[4-(2,2,6-trimethylcyclohexyl)butan-2-yl]azaniumyl]undecyl-dimethyl-[4-(2,2,6-trimethylcyclohexyl)butan-2-yl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.66345 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.67073 255.2
[M+Na]+ 627.65267 249.0
[M-H]- 603.65617 258.8
[M+NH4]+ 622.69727 295.2
[M+K]+ 643.62661 234.3
[M+H-H2O]+ 587.66071 252.6
[M+HCOO]- 649.66165 311.3
[M+CH3COO]- 663.67730 270.4
[M+Na-2H]- 625.63812 251.0
[M]+ 604.66290 254.0
[M]- 604.66400 254.0
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.