CID 3035534

2-o-sulfo-alpha,alpha-trehalose

Structural Information

Molecular Formula
C12H22O14S
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)O)O)O)O
InChI
InChI=1S/C12H22O14S/c13-1-3-5(15)7(17)9(19)11(23-3)25-12-10(26-27(20,21)22)8(18)6(16)4(2-14)24-12/h3-19H,1-2H2,(H,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
InChIKey
WVFKPISWLUJJIJ-LIZSDCNHSA-N
Compound name
[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

119
Patents

422.07303 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.08031 184.4
[M+Na]+ 445.06225 186.1
[M+NH4]+ 440.10685 183.0
[M+K]+ 461.03619 190.0
[M-H]- 421.06575 180.1
[M+Na-2H]- 443.04770 177.6
[M]+ 422.07248 182.8
[M]- 422.07358 182.8
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