CID 6437175

Einecs 267-740-6

Structural Information

Molecular Formula
C29H52NO2
SMILES
CC/C=C/CCCCCCCCCCCCCC[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/h3-4,17-19,21-22,31-32H,2,5-16,20,23-28H2,1H3/q+1/b4-3+
InChIKey
TVOGDHDSKIEGAI-ONEGZZNKSA-N
Compound name
benzyl-bis(2-hydroxyethyl)-[(E)-octadec-15-enyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 223.6
[M+Na]+ 469.38902 221.5
[M-H]- 445.39252 222.1
[M+NH4]+ 464.43362 231.5
[M+K]+ 485.36296 208.9
[M+H-H2O]+ 429.39706 217.0
[M+HCOO]- 491.39800 239.3
[M+CH3COO]- 505.41365 229.6
[M+Na-2H]- 467.37447 224.1
[M]+ 446.39925 227.9
[M]- 446.40035 227.9
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.