CID 160891

1,3-propanediaminium, n,n,n,n',n'-pentamethyl-n'-octadecyl-, dichloride

Structural Information

Molecular Formula
C26H58N2
SMILES
CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[N+](C)(C)C
InChI
InChI=1S/C26H58N2/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/h7-26H2,1-6H3/q+2
InChIKey
RECGKJWHNNRDND-UHFFFAOYSA-N
Compound name
dimethyl-octadecyl-[3-(trimethylazaniumyl)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

398.46 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.46728 254.2
[M+Na]+ 421.44922 261.8
[M-H]- 397.45272 245.3
[M+NH4]+ 416.49382 253.3
[M+K]+ 437.42316 256.4
[M+H-H2O]+ 381.45726 208.7
[M+HCOO]- 443.45820 273.5
[M+CH3COO]- 457.47385 231.0
[M+Na-2H]- 419.43467 215.4
[M]+ 398.45945 254.4
[M]- 398.46055 254.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe