CID 3006769

Chembl1179358

Structural Information

Molecular Formula
C25H50NO4
SMILES
CCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCC
InChI
InChI=1S/C25H50NO4/c1-6-8-10-12-13-14-15-16-18-20-29-25(28)21-23(22-26(3,4)5)30-24(27)19-17-11-9-7-2/h23H,6-22H2,1-5H3/q+1/t23-/m1/s1
InChIKey
SGKURNICLIPJSE-HSZRJFAPSA-N
Compound name
[(2R)-2-heptanoyloxy-4-oxo-4-undecoxybutyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

428.374 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.38128 225.0
[M+Na]+ 451.36322 233.5
[M-H]- 427.36672 220.1
[M+NH4]+ 446.40782 230.8
[M+K]+ 467.33716 229.3
[M+H-H2O]+ 411.37126 221.2
[M+HCOO]- 473.37220 236.4
[M+CH3COO]- 487.38785 231.5
[M+Na-2H]- 449.34867 214.6
[M]+ 428.37345 225.6
[M]- 428.37455 225.6
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.