CID 84145

13998-73-7

Structural Information

Molecular Formula
C42H85N3O2
SMILES
CCCCCCCCCCCCCCCCCC(=O)NCCCNCCCNC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C42H85N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-41(46)44-39-33-37-43-38-34-40-45-42(47)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43H,3-40H2,1-2H3,(H,44,46)(H,45,47)
InChIKey
VVCMLFGVBUXGEC-UHFFFAOYSA-N
Compound name
N-[3-[3-(octadecanoylamino)propylamino]propyl]octadecanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

663.6642 Da
Monoisotopic Mass

16.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.67148 298.0
[M+Na]+ 686.65342 306.2
[M-H]- 662.65692 285.0
[M+NH4]+ 681.69802 295.1
[M+K]+ 702.62736 306.9
[M+H-H2O]+ 646.66146 294.0
[M+HCOO]- 708.66240 294.8
[M+CH3COO]- 722.67805 289.3
[M+Na-2H]- 684.63887 277.5
[M]+ 663.66365 290.4
[M]- 663.66475 290.4
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

patents stripe