CID 193574

Melibionic acid potassium

Structural Information

Molecular Formula
C12H22O12
SMILES
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C12H22O12/c13-1-4-6(16)8(18)10(20)12(24-4)23-2-3(14)5(15)7(17)9(19)11(21)22/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5-,6+,7+,8+,9-,10-,12+/m1/s1
InChIKey
MUUBPEHTAPZMCA-RQPDCMAESA-N
Compound name
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

173
Patents

358.1111 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.11838 173.1
[M+Na]+ 381.10032 172.9
[M-H]- 357.10382 164.3
[M+NH4]+ 376.14492 177.3
[M+K]+ 397.07426 175.2
[M+H-H2O]+ 341.10836 167.1
[M+HCOO]- 403.10930 175.2
[M+CH3COO]- 417.12495 200.2
[M+Na-2H]- 379.08577 166.2
[M]+ 358.11055 169.3
[M]- 358.11165 169.3
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.