CID 58488766

648898-32-2

Structural Information

Molecular Formula
C17H27Br3O6
SMILES
CC(C)(C(=O)OCC(C)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br)Br
InChI
InChI=1S/C17H27Br3O6/c1-14(2,18)11(21)24-8-17(7,9-25-12(22)15(3,4)19)10-26-13(23)16(5,6)20/h8-10H2,1-7H3
InChIKey
VLRDGSDXAISNJF-UHFFFAOYSA-N
Compound name
[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropyl] 2-bromo-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

199
Patents

563.9358 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.94308 196.1
[M+Na]+ 586.92502 200.8
[M-H]- 562.92852 291.8
[M+NH4]+ 581.96962 296.2
[M+K]+ 602.89896 185.3
[M+H-H2O]+ 546.93306 208.4
[M+HCOO]- 608.93400 296.8
[M+CH3COO]- 622.94965 239.9
[M+Na-2H]- 584.91047 196.7
[M]+ 563.93525 291.4
[M]- 563.93635 291.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe