CID 3006798

Chembl1179336

Structural Information

Molecular Formula
C23H38NO5
SMILES
CCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCOC1=CC=CC=C1
InChI
InChI=1S/C23H38NO5/c1-5-6-7-8-12-16-28-23(26)18-21(19-24(2,3)4)29-22(25)15-17-27-20-13-10-9-11-14-20/h9-11,13-14,21H,5-8,12,15-19H2,1-4H3/q+1/t21-/m1/s1
InChIKey
CHKAXDCTTDUZOK-OAQYLSRUSA-N
Compound name
[(2R)-4-heptoxy-4-oxo-2-(3-phenoxypropanoyloxy)butyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.275 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.28228 205.7
[M+Na]+ 431.26422 206.4
[M-H]- 407.26772 208.6
[M+NH4]+ 426.30882 216.3
[M+K]+ 447.23816 199.7
[M+H-H2O]+ 391.27226 199.8
[M+HCOO]- 453.27320 224.5
[M+CH3COO]- 467.28885 223.1
[M+Na-2H]- 429.24967 207.2
[M]+ 408.27445 213.1
[M]- 408.27555 213.1
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.