CID 3006785

Chembl1179308

Structural Information

Molecular Formula
C28H56NO4
SMILES
CCCCCCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CC(C)C
InChI
InChI=1S/C28H56NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32-27(30)23-26(24-29(4,5)6)33-28(31)22-25(2)3/h25-26H,7-24H2,1-6H3/q+1/t26-/m1/s1
InChIKey
CLCKLQMCANBGBS-AREMUKBSSA-N
Compound name
[(2R)-4-hexadecoxy-2-(3-methylbutanoyloxy)-4-oxobutyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.42093 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.42821 234.8
[M+Na]+ 493.41015 243.2
[M-H]- 469.41365 230.3
[M+NH4]+ 488.45475 242.1
[M+K]+ 509.38409 240.8
[M+H-H2O]+ 453.41819 231.2
[M+HCOO]- 515.41913 242.6
[M+CH3COO]- 529.43478 240.8
[M+Na-2H]- 491.39560 223.7
[M]+ 470.42038 235.1
[M]- 470.42148 235.1
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.