CID 3006787

Chembl1179341

Structural Information

Molecular Formula
C22H43BrNO4
SMILES
CCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCBr
InChI
InChI=1S/C22H43BrNO4/c1-5-6-7-8-9-10-11-12-13-17-27-22(26)18-20(19-24(2,3)4)28-21(25)15-14-16-23/h20H,5-19H2,1-4H3/q+1/t20-/m1/s1
InChIKey
KXVNEBHXCKBZCY-HXUWFJFHSA-N
Compound name
[(2R)-2-(4-bromobutanoyloxy)-4-oxo-4-undecoxybutyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

464.23755 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.24483 240.5
[M+Na]+ 487.22677 248.9
[M-H]- 463.23027 236.6
[M+NH4]+ 482.27137 246.3
[M+K]+ 503.20071 244.4
[M+H-H2O]+ 447.23481 215.1
[M+HCOO]- 509.23575 251.6
[M+CH3COO]- 523.25140 229.6
[M+Na-2H]- 485.21222 215.3
[M]+ 464.23700 239.7
[M]- 464.23810 239.7
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.