CID 103120

Einecs 265-357-9

Structural Information

Molecular Formula
C41H81N2O4
SMILES
CCCCCCCCCCCCCCCC(=O)OCCN1CC[N+](CC1)(C)CCOC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C41H81N2O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40(44)46-38-34-42-32-35-43(3,36-33-42)37-39-47-41(45)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-39H2,1-3H3/q+1
InChIKey
AQYDNCWNWDRXFW-UHFFFAOYSA-N
Compound name
2-[4-(2-hexadecanoyloxyethyl)-4-methylpiperazin-4-ium-1-yl]ethyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

665.6196 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.62688 273.2
[M+Na]+ 688.60882 280.3
[M-H]- 664.61232 258.8
[M+NH4]+ 683.65342 276.3
[M+K]+ 704.58276 278.1
[M+H-H2O]+ 648.61686 270.9
[M+HCOO]- 710.61780 286.2
[M+CH3COO]- 724.63345 270.4
[M+Na-2H]- 686.59427 256.2
[M]+ 665.61905 272.6
[M]- 665.62015 272.6
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.