CID 3006783

Chembl1179306

Structural Information

Molecular Formula
C25H50NO4
SMILES
CCCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CC(C)C
InChI
InChI=1S/C25H50NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-29-24(27)20-23(21-26(4,5)6)30-25(28)19-22(2)3/h22-23H,7-21H2,1-6H3/q+1/t23-/m1/s1
InChIKey
HEUFFCPFOCKEIT-HSZRJFAPSA-N
Compound name
trimethyl-[(2R)-2-(3-methylbutanoyloxy)-4-oxo-4-tridecoxybutyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

428.374 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.38128 223.9
[M+Na]+ 451.36322 232.8
[M-H]- 427.36672 220.4
[M+NH4]+ 446.40782 231.2
[M+K]+ 467.33716 229.2
[M+H-H2O]+ 411.37126 220.7
[M+HCOO]- 473.37220 232.9
[M+CH3COO]- 487.38785 232.1
[M+Na-2H]- 449.34867 214.1
[M]+ 428.37345 224.5
[M]- 428.37455 224.5
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.