CID 101776

Alpha-d-glucopyranosyl bromide, tetraacetate

Structural Information

Molecular Formula
C14H19BrO9
SMILES
CC(=O)OC[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/C14H19BrO9/c1-6(16)20-5-10-11(21-7(2)17)12(22-8(3)18)13(14(15)24-10)23-9(4)19/h10-14H,5H2,1-4H3/t10-,11-,12+,13-,14+/m1/s1
InChIKey
CYAYKKUWALRRPA-RGDJUOJXSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

2282
Patents

410.02124 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.02852 175.3
[M+Na]+ 433.01046 183.3
[M-H]- 409.01396 181.3
[M+NH4]+ 428.05506 188.4
[M+K]+ 448.98440 177.3
[M+H-H2O]+ 393.01850 174.1
[M+HCOO]- 455.01944 189.3
[M+CH3COO]- 469.03509 217.5
[M+Na-2H]- 430.99591 174.2
[M]+ 410.02069 200.2
[M]- 410.02179 200.2
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

patents stripe