CID 6437528

(z)-n,n,n,n',n'-pentamethyl-n'-octadec-9-enyl-n,n'-propane-1,3-diyldiammonium dichloride

Structural Information

Molecular Formula
C26H56N2
SMILES
CCCCCCCC/C=C/CCCCCCCC[N+](C)(C)CCC[N+](C)(C)C
InChI
InChI=1S/C26H56N2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-28(5,6)26-23-24-27(2,3)4/h14-15H,7-13,16-26H2,1-6H3/q+2/b15-14+
InChIKey
ULUNCMFJWNXLEU-CCEZHUSRSA-N
Compound name
dimethyl-[(E)-octadec-9-enyl]-[3-(trimethylazaniumyl)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

396.44434 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.45162 251.3
[M+Na]+ 419.43356 259.6
[M-H]- 395.43706 243.2
[M+NH4]+ 414.47816 250.8
[M+K]+ 435.40750 253.7
[M+H-H2O]+ 379.44160 207.4
[M+HCOO]- 441.44254 271.5
[M+CH3COO]- 455.45819 229.1
[M+Na-2H]- 417.41901 214.1
[M]+ 396.44379 251.4
[M]- 396.44489 251.4
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

No patent data available for this compound.