CID 117771

26271-97-6

Structural Information

Molecular Formula
C29H54NO2
SMILES
CCCCCCCCCCCCCCCCCC[N+](CCO)(CCO)CC1=CC=CC=C1
InChI
InChI=1S/C29H54NO2/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/h17-19,21-22,31-32H,2-16,20,23-28H2,1H3/q+1
InChIKey
BHTAAYZTGQRGQJ-UHFFFAOYSA-N
Compound name
benzyl-bis(2-hydroxyethyl)-octadecylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

448.41547 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.42275 224.6
[M+Na]+ 471.40469 222.2
[M-H]- 447.40819 223.1
[M+NH4]+ 466.44929 232.5
[M+K]+ 487.37863 210.1
[M+H-H2O]+ 431.41273 217.9
[M+HCOO]- 493.41367 240.1
[M+CH3COO]- 507.42932 231.1
[M+Na-2H]- 469.39014 225.1
[M]+ 448.41492 229.7
[M]- 448.41602 229.7
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