CID 53994

77967-20-5

Structural Information

Molecular Formula
C40H90N4
SMILES
CC[N+](CC)(CC)CCCCCC[N+](CC)(CC)CCCCCCCC[N+](CC)(CC)CCCCCC[N+](CC)(CC)CC
InChI
InChI=1S/C40H90N4/c1-11-41(12-2,13-3)35-29-25-27-33-39-43(17-7,18-8)37-31-23-21-22-24-32-38-44(19-9,20-10)40-34-28-26-30-36-42(14-4,15-5)16-6/h11-40H2,1-10H3/q+4
InChIKey
VEQYJXPUBBBGHQ-UHFFFAOYSA-N
Compound name
8-[diethyl-[6-(triethylazaniumyl)hexyl]azaniumyl]octyl-diethyl-[6-(triethylazaniumyl)hexyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.71655 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.72383 346.3
[M+Na]+ 649.70577 350.5
[M-H]- 625.70927 343.0
[M+NH4]+ 644.75037 348.0
[M+K]+ 665.67971 348.5
[M+H-H2O]+ 609.71381 320.6
[M+HCOO]- 671.71475 365.8
[M+CH3COO]- 685.73040 271.6
[M+Na-2H]- 647.69122 324.9
[M]+ 626.71600 341.1
[M]- 626.71710 341.1
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.