CID 116578

Einecs 264-792-1

Structural Information

Molecular Formula
C42H84N2O4
SMILES
CCCCCCCCCCCCCCCC(=O)OCC[N+]1(CC[N+](CC1)(C)CCOC(=O)CCCCCCCCCCCCCCC)C
InChI
InChI=1S/C42H84N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41(45)47-39-37-43(3)33-35-44(4,36-34-43)38-40-48-42(46)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-40H2,1-4H3/q+2
InChIKey
SYJFXRMNXXJQQS-UHFFFAOYSA-N
Compound name
2-[4-(2-hexadecanoyloxyethyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.6431 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.65038 280.9
[M+Na]+ 703.63232 286.3
[M-H]- 679.63582 267.3
[M+NH4]+ 698.67692 283.5
[M+K]+ 719.60626 283.4
[M+H-H2O]+ 663.64036 273.9
[M+HCOO]- 725.64130 295.5
[M+CH3COO]- 739.65695 265.6
[M+Na-2H]- 701.61777 263.4
[M]+ 680.64255 278.8
[M]- 680.64365 278.8
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.