CID 54758594

Ketodeoxyheptonate

Structural Information

Molecular Formula
C7H12O8
SMILES
C([C@H]([C@H]([C@@H](C(O)O)O)O)O)C(=O)C(=O)O
InChI
InChI=1S/C7H12O8/c8-2(1-3(9)6(12)13)4(10)5(11)7(14)15/h2,4-5,7-8,10-11,14-15H,1H2,(H,12,13)/t2-,4-,5+/m1/s1
InChIKey
USHNLTGMTNFRGE-GMSGWIQWSA-N
Compound name
(4R,5R,6S)-4,5,6,7,7-pentahydroxy-2-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.05322 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.06050 146.3
[M+Na]+ 247.04244 148.5
[M+NH4]+ 242.08704 147.2
[M+K]+ 263.01638 152.4
[M-H]- 223.04594 137.5
[M+Na-2H]- 245.02789 141.4
[M]+ 224.05267 142.9
[M]- 224.05377 142.9
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.