CID 111607

Behenamidopropyl ethyldimonium ethosulfate

Structural Information

Molecular Formula
C29H61N2O
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC
InChI
InChI=1S/C29H60N2O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-29(32)30-27-25-28-31(3,4)6-2/h5-28H2,1-4H3/p+1
InChIKey
HYOACBWUKAVJAD-UHFFFAOYSA-O
Compound name
3-(docosanoylamino)propyl-ethyl-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

473
Patents

453.4784 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.48568 253.1
[M+Na]+ 476.46762 261.4
[M-H]- 452.47112 242.8
[M+NH4]+ 471.51222 251.8
[M+K]+ 492.44156 257.4
[M+H-H2O]+ 436.47566 223.6
[M+HCOO]- 498.47660 264.2
[M+CH3COO]- 512.49225 243.1
[M+Na-2H]- 474.45307 238.3
[M]+ 453.47785 250.8
[M]- 453.47895 250.8
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

patents stripe