CID 3006800

Chembl1179298

Structural Information

Molecular Formula
C27H46NO5
SMILES
CCCCCCCCCCCC(=O)O[C@H](CC(=O)OCCOC1=CC=CC=C1)C[N+](C)(C)C
InChI
InChI=1S/C27H46NO5/c1-5-6-7-8-9-10-11-12-16-19-26(29)33-25(23-28(2,3)4)22-27(30)32-21-20-31-24-17-14-13-15-18-24/h13-15,17-18,25H,5-12,16,19-23H2,1-4H3/q+1/t25-/m1/s1
InChIKey
ULADKJCRNHCBAL-RUZDIDTESA-N
Compound name
[(2R)-2-dodecanoyloxy-4-oxo-4-(2-phenoxyethoxy)butyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

464.3376 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.34488 224.2
[M+Na]+ 487.32682 223.2
[M-H]- 463.33032 226.3
[M+NH4]+ 482.37142 220.9
[M+K]+ 503.30076 215.6
[M+H-H2O]+ 447.33486 217.5
[M+HCOO]- 509.33580 230.6
[M+CH3COO]- 523.35145 234.7
[M+Na-2H]- 485.31227 223.6
[M]+ 464.33705 233.0
[M]- 464.33815 233.0
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.