CID 54758684

Ls6-g

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

422.07303 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.080306 180.9
[M+Na]+ 445.062248 182.1
[M-H]- 421.065754 177.3
[M+NH4]+ 440.106853 182.6
[M+K]+ 461.036188 183.8
[M+H-H2O]+ 405.070290 174.8
[M+HCOO]- 467.071231 179.6
[M+CH3COO]- 481.086881 210.7
[M+Na-2H]- 443.047696 180.7
[M]+ 422.07248142 182.0
[M]- 422.07357858 182.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.