CID 61888

Glucoheptanoic acid

Structural Information

Molecular Formula
C7H14O8
SMILES
C([C@H]([C@H]([C@@H]([C@H](C(C(=O)O)O)O)O)O)O)O
InChI
InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/t2-,3-,4+,5-,6?/m1/s1
InChIKey
KWMLJOLKUYYJFJ-GASJEMHNSA-N
Compound name
(3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

265
References

127421
Patents

226.06886 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.07614 147.6
[M+Na]+ 249.05808 149.6
[M-H]- 225.06158 137.8
[M+NH4]+ 244.10268 159.7
[M+K]+ 265.03202 150.1
[M+H-H2O]+ 209.06612 142.8
[M+HCOO]- 271.06706 156.4
[M+CH3COO]- 285.08271 175.9
[M+Na-2H]- 247.04353 142.9
[M]+ 226.06831 142.9
[M]- 226.06941 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

patents stripe