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 191.9
[M+Na]+ 449.16296 193.7
[M-H]- 425.16646 190.0
[M+NH4]+ 444.20756 198.1
[M+K]+ 465.13690 195.8
[M+H-H2O]+ 409.17100 187.9
[M+HCOO]- 471.17194 196.3
[M+CH3COO]- 485.18759 215.6
[M+Na-2H]- 447.14841 187.5
[M]+ 426.17319 193.4
[M]- 426.17429 193.4
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.