CID 48635

66967-70-2

Structural Information

Molecular Formula
C42H86N2
SMILES
CC1CCCC(C1CCC(C)[N+](C)(C)CCCCCC[N+](C)(C)C(C)CCC2C(CCCC2(C)CC(C)C)C)(C)CC(C)C
InChI
InChI=1S/C42H86N2/c1-33(2)31-41(9)27-19-21-35(5)39(41)25-23-37(7)43(11,12)29-17-15-16-18-30-44(13,14)38(8)24-26-40-36(6)22-20-28-42(40,10)32-34(3)4/h33-40H,15-32H2,1-14H3/q+2
InChIKey
DWSSVGIHDWEOAR-UHFFFAOYSA-N
Compound name
4-[2,6-dimethyl-2-(2-methylpropyl)cyclohexyl]butan-2-yl-[6-[4-[2,6-dimethyl-2-(2-methylpropyl)cyclohexyl]butan-2-yl-dimethylazaniumyl]hexyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.6791 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.68638 255.2
[M+Na]+ 641.66832 299.9
[M-H]- 617.67182 287.4
[M+NH4]+ 636.71292 297.1
[M+K]+ 657.64226 234.7
[M+H-H2O]+ 601.67636 253.5
[M+HCOO]- 663.67730 305.2
[M+CH3COO]- 677.69295 274.1
[M+Na-2H]- 639.65377 248.9
[M]+ 618.67855 288.4
[M]- 618.67965 288.4
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.