CID 122706131

4-(2-methylbutanoyl)sucrose

Structural Information

Molecular Formula
C17H30O12
SMILES
CCC(C)C(=O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)CO
InChI
InChI=1S/C17H30O12/c1-3-7(2)15(25)27-13-9(5-19)26-16(12(23)11(13)22)29-17(6-20)14(24)10(21)8(4-18)28-17/h7-14,16,18-24H,3-6H2,1-2H3/t7?,8-,9-,10-,11-,12-,13-,14+,16-,17+/m1/s1
InChIKey
OQDQFFNROJYFCY-YGXGXSKESA-N
Compound name
[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

426.17374 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.18102 192.9
[M+Na]+ 449.16296 194.3
[M+NH4]+ 444.20756 193.4
[M+K]+ 465.13690 198.2
[M-H]- 425.16646 189.4
[M+Na-2H]- 447.14841 186.9
[M]+ 426.17319 191.1
[M]- 426.17429 191.1
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

No patent data available for this compound.