CID 71587438

Luviquat dimer 18

Structural Information

Molecular Formula
C43H88N2O3
SMILES
CCCCCCCCCCCCCCCCCC(=O)[N+](C)(C)CC(C[N+](C)(C)C(=O)CCCCCCCCCCCCCCCCC)O
InChI
InChI=1S/C43H88N2O3/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(47)44(3,4)39-41(46)40-45(5,6)43(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h41,46H,7-40H2,1-6H3/q+2
InChIKey
MMUWFAMGCDTPDB-UHFFFAOYSA-N
Compound name
[3-[dimethyl(octadecanoyl)azaniumyl]-2-hydroxypropyl]-dimethyl-octadecanoylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

346
Patents

680.6795 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.68678 298.4
[M+Na]+ 703.66872 302.9
[M-H]- 679.67222 291.1
[M+NH4]+ 698.71332 302.3
[M+K]+ 719.64266 305.1
[M+H-H2O]+ 663.67676 284.8
[M+HCOO]- 725.67770 304.4
[M+CH3COO]- 739.69335 278.1
[M+Na-2H]- 701.65417 279.3
[M]+ 680.67895 294.7
[M]- 680.68005 294.7
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.