CID 3006780

Chembl1185927

Structural Information

Molecular Formula
C23H46NO4
SMILES
CCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)C(C)C
InChI
InChI=1S/C23H46NO4/c1-7-8-9-10-11-12-13-14-15-16-17-27-22(25)18-21(19-24(4,5)6)28-23(26)20(2)3/h20-21H,7-19H2,1-6H3/q+1/t21-/m1/s1
InChIKey
XXPZUGQEWZCTSC-OAQYLSRUSA-N
Compound name
[(2R)-4-dodecoxy-2-(2-methylpropanoyloxy)-4-oxobutyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.34268 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.34996 216.4
[M+Na]+ 423.33190 225.7
[M-H]- 399.33540 213.8
[M+NH4]+ 418.37650 223.9
[M+K]+ 439.30584 221.4
[M+H-H2O]+ 383.33994 213.5
[M+HCOO]- 445.34088 226.3
[M+CH3COO]- 459.35653 226.3
[M+Na-2H]- 421.31735 207.7
[M]+ 400.34213 217.4
[M]- 400.34323 217.4
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.