CID 3006768

Chembl1179362

Structural Information

Molecular Formula
C24H48NO4
SMILES
CCCCCCCCC(=O)O[C@H](CC(=O)OCCCCCCCC)C[N+](C)(C)C
InChI
InChI=1S/C24H48NO4/c1-6-8-10-12-14-16-18-23(26)29-22(21-25(3,4)5)20-24(27)28-19-17-15-13-11-9-7-2/h22H,6-21H2,1-5H3/q+1/t22-/m1/s1
InChIKey
DUILYFDKEZKYJF-JOCHJYFZSA-N
Compound name
trimethyl-[(2R)-2-nonanoyloxy-4-octoxy-4-oxobutyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.35834 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.36562 221.3
[M+Na]+ 437.34756 229.9
[M-H]- 413.35106 216.7
[M+NH4]+ 432.39216 227.1
[M+K]+ 453.32150 225.4
[M+H-H2O]+ 397.35560 217.7
[M+HCOO]- 459.35654 233.1
[M+CH3COO]- 473.37219 228.6
[M+Na-2H]- 435.33301 211.3
[M]+ 414.35779 222.0
[M]- 414.35889 222.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.