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 301.0
[M+Na]+ 800.69632 314.4
[M-H]- 776.69982 299.8
[M+NH4]+ 795.74092 307.4
[M+K]+ 816.67026 315.5
[M+H-H2O]+ 760.70436 299.3
[M+HCOO]- 822.70530 286.9
[M+CH3COO]- 836.72095 317.6
[M+Na-2H]- 798.68177 284.0
[M]+ 777.70655 290.8
[M]- 777.70765 290.8
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.