CID 56844107

93918-55-9

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 301.7
[M+Na]+ 732.61257 314.9
[M-H]- 708.61607 297.3
[M+NH4]+ 727.65717 298.7
[M+K]+ 748.58651 311.8
[M+H-H2O]+ 692.62061 295.8
[M+HCOO]- 754.62155 298.8
[M+CH3COO]- 768.63720 297.6
[M+Na-2H]- 730.59802 282.8
[M]+ 709.62280 288.1
[M]- 709.62390 288.1
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.