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
2
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]+ 710.630626 301.7
[M+Na]+ 732.612568 314.9
[M-H]- 708.616074 297.3
[M+NH4]+ 727.657173 298.7
[M+K]+ 748.586508 311.8
[M+H-H2O]+ 692.620610 295.8
[M+HCOO]- 754.621551 298.8
[M+CH3COO]- 768.637201 297.6
[M+Na-2H]- 730.598016 282.8
[M]+ 709.62280142 288.1
[M]- 709.62389858 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.