CID 52028

Dimethyloctadecylkojylammonium iodide

Structural Information

Molecular Formula
C26H48NO3
SMILES
CCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC(=O)C(=CO1)O
InChI
InChI=1S/C26H47NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(2,3)22-24-21-25(28)26(29)23-30-24/h21,23H,4-20,22H2,1-3H3/p+1
InChIKey
NKZMCJHZLGHUFH-UHFFFAOYSA-O
Compound name
(5-hydroxy-4-oxopyran-2-yl)methyl-dimethyl-octadecylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.36343 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.37071 214.7
[M+Na]+ 445.35265 216.2
[M-H]- 421.35615 216.7
[M+NH4]+ 440.39725 223.7
[M+K]+ 461.32659 206.7
[M+H-H2O]+ 405.36069 208.7
[M+HCOO]- 467.36163 232.3
[M+CH3COO]- 481.37728 228.3
[M+Na-2H]- 443.33810 216.9
[M]+ 422.36288 222.7
[M]- 422.36398 222.7
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

No patent data available for this compound.