CID 113210

D-glucopyranosyl bromide, tetrakis(3-methylbutanoate)

Structural Information

Molecular Formula
C26H43BrO9
SMILES
CC(C)CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)Br)OC(=O)CC(C)C)OC(=O)CC(C)C)OC(=O)CC(C)C
InChI
InChI=1S/C26H43BrO9/c1-14(2)9-19(28)32-13-18-23(34-20(29)10-15(3)4)24(35-21(30)11-16(5)6)25(26(27)33-18)36-22(31)12-17(7)8/h14-18,23-26H,9-13H2,1-8H3/t18-,23-,24+,25-,26-/m1/s1
InChIKey
XHEMOGVYDWZQQH-ABNLYDASSA-N
Compound name
[(2R,3R,4S,5R,6S)-6-bromo-3,4,5-tris(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.20905 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.21633 247.7
[M+Na]+ 601.19827 258.6
[M-H]- 577.20177 253.1
[M+NH4]+ 596.24287 264.7
[M+K]+ 617.17221 256.9
[M+H-H2O]+ 561.20631 224.7
[M+HCOO]- 623.20725 254.7
[M+CH3COO]- 637.22290 253.0
[M+Na-2H]- 599.18372 239.8
[M]+ 578.20850 249.2
[M]- 578.20960 249.2
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.