CID 109774

Einecs 269-296-9

Structural Information

Molecular Formula
C46H91N5O4
SMILES
CCCCCCCCCCCCCCCCCC(=O)NCCN(CCN(CCC(=O)N)CCC(=O)N)C(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C46H91N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-45(54)49-37-40-51(42-41-50(38-35-43(47)52)39-36-44(48)53)46(55)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3,(H2,47,52)(H2,48,53)(H,49,54)
InChIKey
FQFGTJLWNPBJLX-UHFFFAOYSA-N
Compound name
N-[2-[2-[bis(3-amino-3-oxopropyl)amino]ethyl-octadecanoylamino]ethyl]octadecanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

777.7071 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.71438 308.1
[M+Na]+ 800.69632 321.0
[M+NH4]+ 795.74092 314.7
[M+K]+ 816.67026 319.1
[M-H]- 776.69982 306.2
[M+Na-2H]- 798.68177 309.0
[M]+ 777.70655 310.7
[M]- 777.70765 310.7
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.