CID 12898213

5158-64-5

Structural Information

Molecular Formula
C12H17BrO7
SMILES
C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)Br)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C12H17BrO7/c1-5-9(18-6(2)14)10(19-7(3)15)11(12(13)17-5)20-8(4)16/h5,9-12H,1-4H3/t5-,9+,10+,11+,12+/m0/s1
InChIKey
XUZQAPSYNYIKSR-QLOSAFNOSA-N
Compound name
[(2S,3R,4R,5R,6S)-4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.01578 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.02306 165.3
[M+Na]+ 375.00500 174.5
[M-H]- 351.00850 171.7
[M+NH4]+ 370.04960 181.1
[M+K]+ 390.97894 167.7
[M+H-H2O]+ 335.01304 164.7
[M+HCOO]- 397.01398 180.3
[M+CH3COO]- 411.02963 208.2
[M+Na-2H]- 372.99045 165.7
[M]+ 352.01523 188.2
[M]- 352.01633 188.2
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

No patent data available for this compound.