CID 640120

14227-90-8

Structural Information

Molecular Formula

C₁₁H₁₅BrO₇

SMILES

CC(=O)O[C@H]1CO[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)Br

InChI

InChI=1S/C11H15BrO7/c1-5(13)17-8-4-16-11(12)10(19-7(3)15)9(8)18-6(2)14/h8-11H,4H2,1-3H3/t8-,9-,10+,11-/m0/s1

InChIKey

AVNRQUICFRHQDY-MMWGEVLESA-N

Compound name

[(3S,4S,5R,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 36
Patents: 338.00012 Da
Monoisotopic Mass: 0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	339.00740	161.9
[M+Na]+	360.98934	170.7
[M-H]-	336.99284	168.2
[M+NH4]+	356.03394	177.9
[M+K]+	376.96328	164.0
[M+H-H2O]+	320.99738	161.3
[M+HCOO]-	382.99832	177.2
[M+CH3COO]-	397.01397	204.1
[M+Na-2H]-	358.97479	163.3
[M]+	337.99957	184.1
[M]-	338.00067	184.1

Literature stripe

literature stripe

Patent stripe

patents stripe