CID 168830

28719-79-1

Structural Information

Molecular Formula
C69H140N3O6
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)C[N+](C)(C)CC[N+](C)(CC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCCCCCC)CC(=O)OCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C69H140N3O6/c1-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-61-76-67(73)64-70(4,5)57-59-72(8,66-69(75)78-63-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-3)60-58-71(6,7)65-68(74)77-62-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-2/h9-66H2,1-8H3/q+3
InChIKey
SJZNPBTYMYVNBV-UHFFFAOYSA-N
Compound name
bis[2-[dimethyl-(2-octadecoxy-2-oxoethyl)azaniumyl]ethyl]-methyl-(2-octadecoxy-2-oxoethyl)azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

1107.0742 Da
Monoisotopic Mass

26.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1108.0815 381.2
[M+Na]+ 1130.0634 380.7
[M-H]- 1106.0669 373.7
[M+NH4]+ 1125.1080 391.0
[M+K]+ 1146.0374 391.6
[M+H-H2O]+ 1090.0715 362.0
[M+HCOO]- 1152.0724 383.2
[M+CH3COO]- 1166.0881 343.2
[M+Na-2H]- 1128.0489 354.4
[M]+ 1107.0737 379.3
[M]- 1107.0747 379.3
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.