CID 440773

3-ketosucrose

Structural Information

Molecular Formula
C12H20O11
SMILES
C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O[C@@H]2[C@@H](C(=O)[C@@H]([C@H](O2)CO)O)O)O)O)O
InChI
InChI=1S/C12H20O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-7,9-11,13-17,19-20H,1-3H2/t4-,5-,6-,7-,9-,10+,11-,12+/m1/s1
InChIKey
CUKZGOBWGGOLIQ-QRDRGOPVSA-N
Compound name
(2R,3S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

37
Patents

340.10056 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.10784 170.4
[M+Na]+ 363.08978 174.0
[M+NH4]+ 358.13438 172.6
[M+K]+ 379.06372 176.8
[M-H]- 339.09328 168.0
[M+Na-2H]- 361.07523 166.4
[M]+ 340.10001 169.4
[M]- 340.10111 169.4
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

patents stripe