CID 3006788

Chembl1179360

Structural Information

Molecular Formula
C23H45BrNO4
SMILES
CC(C)CC(=O)O[C@H](CC(=O)OCCCCCCCCCCCBr)C[N+](C)(C)C
InChI
InChI=1S/C23H45BrNO4/c1-20(2)17-23(27)29-21(19-25(3,4)5)18-22(26)28-16-14-12-10-8-6-7-9-11-13-15-24/h20-21H,6-19H2,1-5H3/q+1/t21-/m1/s1
InChIKey
GQKFRTPBYSGODC-OAQYLSRUSA-N
Compound name
[(2R)-4-(11-bromoundecoxy)-2-(3-methylbutanoyloxy)-4-oxobutyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

478.2532 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.26048 242.7
[M+Na]+ 501.24242 251.5
[M-H]- 477.24592 239.9
[M+NH4]+ 496.28702 249.9
[M+K]+ 517.21636 247.8
[M+H-H2O]+ 461.25046 219.5
[M+HCOO]- 523.25140 251.3
[M+CH3COO]- 537.26705 232.9
[M+Na-2H]- 499.22787 232.9
[M]+ 478.25265 241.9
[M]- 478.25375 241.9
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.