CID 3006799

Chembl1179326

Structural Information

Molecular Formula
C26H44NO5
SMILES
CCCCCCCCCCC(=O)O[C@H](CC(=O)OCCOC1=CC=CC=C1)C[N+](C)(C)C
InChI
InChI=1S/C26H44NO5/c1-5-6-7-8-9-10-11-15-18-25(28)32-24(22-27(2,3)4)21-26(29)31-20-19-30-23-16-13-12-14-17-23/h12-14,16-17,24H,5-11,15,18-22H2,1-4H3/q+1/t24-/m1/s1
InChIKey
LCHBTKBGOPKIPB-XMMPIXPASA-N
Compound name
trimethyl-[(2R)-4-oxo-4-(2-phenoxyethoxy)-2-undecanoyloxybutyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

450.32196 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.32924 219.6
[M+Na]+ 473.31118 219.0
[M-H]- 449.31468 221.9
[M+NH4]+ 468.35578 217.3
[M+K]+ 489.28512 211.7
[M+H-H2O]+ 433.31922 213.1
[M+HCOO]- 495.32016 227.3
[M+CH3COO]- 509.33581 231.8
[M+Na-2H]- 471.29663 219.5
[M]+ 450.32141 228.1
[M]- 450.32251 228.1
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.