CID 56844107

Einecs 299-935-7

Structural Information

Molecular Formula
C44H79N5O2
SMILES
CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)NCCNCCNCCNCCNC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC
InChI
InChI=1S/C44H79N5O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(50)48-41-39-46-37-35-45-36-38-47-40-42-49-44(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,45-47H,3-4,9-10,15-16,21-42H2,1-2H3,(H,48,50)(H,49,51)/b7-5+,8-6+,13-11+,14-12+,19-17+,20-18+
InChIKey
XBKVBMWZSPLVCK-NWUVBWGCSA-N
Compound name
(9E,12E,15E)-N-[2-[2-[2-[2-[[(9E,12E,15E)-octadeca-9,12,15-trienoyl]amino]ethylamino]ethylamino]ethylamino]ethyl]octadeca-9,12,15-trienamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

709.62335 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.63063 293.8
[M+Na]+ 732.61257 309.3
[M+NH4]+ 727.65717 295.1
[M+K]+ 748.58651 304.8
[M-H]- 708.61607 290.2
[M+Na-2H]- 730.59802 295.1
[M]+ 709.62280 295.5
[M]- 709.62390 295.5
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.