CID 3006770

Chembl1179363

Structural Information

Molecular Formula
C26H52NO4
SMILES
CCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCC
InChI
InChI=1S/C26H52NO4/c1-6-8-10-12-13-14-15-16-17-19-21-30-26(29)22-24(23-27(3,4)5)31-25(28)20-18-11-9-7-2/h24H,6-23H2,1-5H3/q+1/t24-/m1/s1
InChIKey
WVWUFTOQKMCQMH-XMMPIXPASA-N
Compound name
[(2R)-4-dodecoxy-2-heptanoyloxy-4-oxobutyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.38965 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.39693 228.7
[M+Na]+ 465.37887 237.0
[M-H]- 441.38237 223.4
[M+NH4]+ 460.42347 234.5
[M+K]+ 481.35281 233.2
[M+H-H2O]+ 425.38691 224.8
[M+HCOO]- 487.38785 239.7
[M+CH3COO]- 501.40350 234.4
[M+Na-2H]- 463.36432 217.8
[M]+ 442.38910 229.1
[M]- 442.39020 229.1
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.