CID 3019081

Benzenemethanaminium, n,n-dibutyl-n-(3-((1-oxooctadecyl)amino)propyl)-, chloride

Structural Information

Molecular Formula
C36H67N2O
SMILES
CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](CCCC)(CCCC)CC1=CC=CC=C1
InChI
InChI=1S/C36H66N2O/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-25-29-36(39)37-30-26-33-38(31-8-5-2,32-9-6-3)34-35-27-23-22-24-28-35/h22-24,27-28H,4-21,25-26,29-34H2,1-3H3/p+1
InChIKey
OEHRPWRLEOAFSP-UHFFFAOYSA-O
Compound name
benzyl-dibutyl-[3-(octadecanoylamino)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

543.5253 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.53258 254.3
[M+Na]+ 566.51452 249.0
[M-H]- 542.51802 254.1
[M+NH4]+ 561.55912 257.4
[M+K]+ 582.48846 236.4
[M+H-H2O]+ 526.52256 245.7
[M+HCOO]- 588.52350 272.9
[M+CH3COO]- 602.53915 258.7
[M+Na-2H]- 564.49997 251.2
[M]+ 543.52475 262.0
[M]- 543.52585 262.0
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.