CID 48637

66967-71-3

Structural Information

Molecular Formula
C48H98N2
SMILES
CC1CCCC(C1CCC(C)CCCC(C)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)CCCC(C)CCC2C(CCCC2(C)C)C)(C)C
InChI
InChI=1S/C48H98N2/c1-39(29-31-45-43(5)27-21-33-47(45,7)8)23-19-25-41(3)37-49(11,12)35-17-15-16-18-36-50(13,14)38-42(4)26-20-24-40(2)30-32-46-44(6)28-22-34-48(46,9)10/h39-46H,15-38H2,1-14H3/q+2
InChIKey
KPYGPTLVFUJECB-UHFFFAOYSA-N
Compound name
[2,6-dimethyl-8-(2,2,6-trimethylcyclohexyl)octyl]-[6-[[2,6-dimethyl-8-(2,2,6-trimethylcyclohexyl)octyl]-dimethylazaniumyl]hexyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

702.773 Da
Monoisotopic Mass

17.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.78028 309.2
[M+Na]+ 725.76222 317.9
[M-H]- 701.76572 304.5
[M+NH4]+ 720.80682 316.1
[M+K]+ 741.73616 319.9
[M+H-H2O]+ 685.77026 298.8
[M+HCOO]- 747.77120 322.2
[M+CH3COO]- 761.78685 290.2
[M+Na-2H]- 723.74767 291.8
[M]+ 702.77245 307.0
[M]- 702.77355 307.0
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.