CID 3082234

3-ketotrehalose

Structural Information

Molecular Formula
C12H20O11
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H](C(=O)[C@@H]([C@H](O2)CO)O)O)O)O)O)O
InChI
InChI=1S/C12H20O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-7,9-17,19-20H,1-2H2/t3-,4-,5-,6-,7+,9-,10-,11-,12-/m1/s1
InChIKey
RWDAEQLSLJPBCR-RMHOUTLUSA-N
Compound name
(2R,3R,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

44
Patents

340.10056 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.10784 172.4
[M+Na]+ 363.08978 177.4
[M+NH4]+ 358.13438 173.4
[M+K]+ 379.06372 179.8
[M-H]- 339.09328 170.9
[M+Na-2H]- 361.07523 167.3
[M]+ 340.10001 171.7
[M]- 340.10111 171.7
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