CID 3006796

Chembl1179348

Structural Information

Molecular Formula
C23H48NO3
SMILES
CCCCCCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)O
InChI
InChI=1S/C23H48NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-23(26)20-22(25)21-24(2,3)4/h22,25H,5-21H2,1-4H3/q+1/t22-/m1/s1
InChIKey
GYQKCLOTBBPNMG-JOCHJYFZSA-N
Compound name
[(2R)-4-hexadecoxy-2-hydroxy-4-oxobutyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.36343 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.37071 207.2
[M+Na]+ 409.35265 226.5
[M-H]- 385.35615 211.6
[M+NH4]+ 404.39725 220.2
[M+K]+ 425.32659 198.6
[M+H-H2O]+ 369.36069 202.6
[M+HCOO]- 431.36163 231.2
[M+CH3COO]- 445.37728 222.2
[M+Na-2H]- 407.33810 206.5
[M]+ 386.36288 219.0
[M]- 386.36398 219.0
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.