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]+ 427.181016 191.9
[M+Na]+ 449.162958 193.7
[M-H]- 425.166464 190.0
[M+NH4]+ 444.207563 198.1
[M+K]+ 465.136898 195.8
[M+H-H2O]+ 409.171000 187.9
[M+HCOO]- 471.171941 196.3
[M+CH3COO]- 485.187591 215.6
[M+Na-2H]- 447.148406 187.5
[M]+ 426.17319142 193.4
[M]- 426.17428858 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.