CID 3060319

77967-19-2

Structural Information

Molecular Formula
C46H103N4S
SMILES
CC[N+](CC)(CC)CCCCCC[N+](CC)(CC)CCCCCC[S+](CC)CCCCCC[N+](CC)(CC)CCCCCC[N+](CC)(CC)CC
InChI
InChI=1S/C46H103N4S/c1-12-47(13-2,14-3)39-31-23-25-33-41-49(18-7,19-8)43-35-27-29-37-45-51(22-11)46-38-30-28-36-44-50(20-9,21-10)42-34-26-24-32-40-48(15-4,16-5)17-6/h12-46H2,1-11H3/q+5
InChIKey
QCGVOBLQBNWMQZ-UHFFFAOYSA-N
Compound name
6-[6-[diethyl-[6-(triethylazaniumyl)hexyl]azaniumyl]hexyl-ethylsulfonio]hexyl-diethyl-[6-(triethylazaniumyl)hexyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

743.79034 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.79762 380.5
[M+Na]+ 766.77956 380.5
[M-H]- 742.78306 374.7
[M+NH4]+ 761.82416 381.8
[M+K]+ 782.75350 380.7
[M+H-H2O]+ 726.78760 352.0
[M+HCOO]- 788.78854 396.3
[M+CH3COO]- 802.80419 281.7
[M+Na-2H]- 764.76501 356.0
[M]+ 743.78979 374.4
[M]- 743.79089 374.4
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.