CID 3006789

Chembl1179297

Structural Information

Molecular Formula
C24H47BrNO4
SMILES
CCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCCCCCBr
InChI
InChI=1S/C24H47BrNO4/c1-5-6-7-13-16-19-29-24(28)20-22(21-26(2,3)4)30-23(27)17-14-11-9-8-10-12-15-18-25/h22H,5-21H2,1-4H3/q+1/t22-/m1/s1
InChIKey
WXPOLYOJRVYXQN-JOCHJYFZSA-N
Compound name
[(2R)-2-(10-bromodecanoyloxy)-4-heptoxy-4-oxobutyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

492.26886 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.27614 247.3
[M+Na]+ 515.25808 255.4
[M-H]- 491.26158 242.8
[M+NH4]+ 510.30268 253.0
[M+K]+ 531.23202 251.6
[M+H-H2O]+ 475.26612 243.6
[M+HCOO]- 537.26706 257.7
[M+CH3COO]- 551.28271 235.0
[M+Na-2H]- 513.24353 236.4
[M]+ 492.26831 246.3
[M]- 492.26941 246.3
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.