CID 177841831

Dtxsid401360633

Structural Information

Molecular Formula
C44H94N3O10
SMILES
CCCCCCCCC=CCCCCCCCCOCC(C[N+](C)(CC[N+](C)(CC[N+](C)(CCOCCO)CCOCCO)CCOCCO)CCOCCO)O
InChI
InChI=1S/C44H94N3O10/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33-57-43-44(52)42-47(4,28-37-56-41-32-51)24-23-45(2,25-34-53-38-29-48)21-22-46(3,26-35-54-39-30-49)27-36-55-40-31-50/h12-13,44,48-52H,5-11,14-43H2,1-4H3/q+3
InChIKey
OQWVCGFNAOHYNK-UHFFFAOYSA-N
Compound name
bis[2-(2-hydroxyethoxy)ethyl]-[2-[2-(2-hydroxyethoxy)ethyl-[2-[2-(2-hydroxyethoxy)ethyl-(2-hydroxy-3-octadec-9-enoxypropyl)-methylazaniumyl]ethyl]-methylazaniumyl]ethyl]-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

824.6939 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.70118 314.8
[M+Na]+ 847.68312 309.9
[M-H]- 823.68662 311.0
[M+NH4]+ 842.72772 313.0
[M+K]+ 863.65706 310.6
[M+H-H2O]+ 807.69116 291.1
[M+HCOO]- 869.69210 319.9
[M+CH3COO]- 883.70775 281.0
[M+Na-2H]- 845.66857 289.8
[M]+ 824.69335 306.3
[M]- 824.69445 306.3
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.