CID 3017621

Tsk2q7d29s

Structural Information

Molecular Formula
C28H51N2O
SMILES
CCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC1=CC=CC=C1
InChI
InChI=1S/C28H50N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-23-28(31)29-24-20-25-30(2,3)26-27-21-17-16-18-22-27/h16-18,21-22H,4-15,19-20,23-26H2,1-3H3/p+1
InChIKey
AAWCNWCIFZCVCU-UHFFFAOYSA-O
Compound name
benzyl-[3-(hexadecanoylamino)propyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.40015 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.40743 219.5
[M+Na]+ 454.38937 217.7
[M-H]- 430.39287 221.1
[M+NH4]+ 449.43397 229.2
[M+K]+ 470.36331 207.0
[M+H-H2O]+ 414.39741 212.5
[M+HCOO]- 476.39835 238.4
[M+CH3COO]- 490.41400 235.5
[M+Na-2H]- 452.37482 220.5
[M]+ 431.39960 224.4
[M]- 431.40070 224.4
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.