CID 48647

66967-76-8

Structural Information

Molecular Formula
C46H98N2
SMILES
CC(C)CCCC(C)CCCC(C)CCCC(C)[N+](C)(C)CCCCCC[N+](C)(C)C(C)CCCC(C)CCCC(C)CCCC(C)C
InChI
InChI=1S/C46H98N2/c1-39(2)25-19-27-41(5)29-21-31-43(7)33-23-35-45(9)47(11,12)37-17-15-16-18-38-48(13,14)46(10)36-24-34-44(8)32-22-30-42(6)28-20-26-40(3)4/h39-46H,15-38H2,1-14H3/q+2
InChIKey
ZQHXTBSZUQUADT-UHFFFAOYSA-N
Compound name
6-[dimethyl(6,10,14-trimethylpentadecan-2-yl)azaniumyl]hexyl-dimethyl-(6,10,14-trimethylpentadecan-2-yl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.773 Da
Monoisotopic Mass

17.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.78028 302.2
[M+Na]+ 701.76222 309.9
[M-H]- 677.76572 298.5
[M+NH4]+ 696.80682 313.1
[M+K]+ 717.73616 317.0
[M+H-H2O]+ 661.77026 292.0
[M+HCOO]- 723.77120 295.8
[M+CH3COO]- 737.78685 289.2
[M+Na-2H]- 699.74767 286.4
[M]+ 678.77245 300.8
[M]- 678.77355 300.8
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.