CID 20837948

Benzylbis(2-hydroxyethyl)oleylammonium chloride

Structural Information

Molecular Formula
C29H52NO2
SMILES
CCCCCCCC/C=C\CCCCCCCC[N+](CCO)(CCO)CC1=CC=CC=C1
InChI
InChI=1S/C29H52NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-30(24-26-31,25-27-32)28-29-21-18-17-19-22-29/h9-10,17-19,21-22,31-32H,2-8,11-16,20,23-28H2,1H3/q+1/b10-9-
InChIKey
MZXVNKUNUZBSDJ-KTKRTIGZSA-N
Compound name
benzyl-bis(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

446.3998 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.40708 222.1
[M+Na]+ 469.38902 231.1
[M+NH4]+ 464.43362 227.7
[M+K]+ 485.36296 221.4
[M-H]- 445.39252 224.4
[M+Na-2H]- 467.37447 224.7
[M]+ 446.39925 224.2
[M]- 446.40035 224.2
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.