CID 119453

Pahutoxin

Structural Information

Molecular Formula
C23H46NO4
SMILES
CCCCCCCCCCCCC[C@@H](CC(=O)OCC[N+](C)(C)C)OC(=O)C
InChI
InChI=1S/C23H46NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-22(28-21(2)25)20-23(26)27-19-18-24(3,4)5/h22H,6-20H2,1-5H3/q+1/t22-/m0/s1
InChIKey
VUOLFEKUUQKXLR-QFIPXVFZSA-N
Compound name
2-[(3S)-3-acetyloxyhexadecanoyl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

112
Patents

400.34268 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.349956 217.6
[M+Na]+ 423.331898 226.4
[M-H]- 399.335404 213.4
[M+NH4]+ 418.376503 223.5
[M+K]+ 439.305838 221.5
[M+H-H2O]+ 383.339940 203.9
[M+HCOO]- 445.340881 229.8
[M+CH3COO]- 459.356531 225.6
[M+Na-2H]- 421.317346 208.1
[M]+ 400.34213142 218.4
[M]- 400.34322858 218.4
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.