CID 72941441

Sodium fructoheptonate

Structural Information

Molecular Formula
C7H14O8
SMILES
C([C@H]([C@H]([C@@H](C(CO)(C(=O)O)O)O)O)O)O
InChI
InChI=1S/C7H14O8/c8-1-3(10)4(11)5(12)7(15,2-9)6(13)14/h3-5,8-12,15H,1-2H2,(H,13,14)/t3-,4-,5+,7?/m1/s1
InChIKey
QJTVXXOROGNKHQ-KENYUPALSA-N
Compound name
(3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-(hydroxymethyl)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

226.06886 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.07614 146.3
[M+Na]+ 249.05808 149.1
[M-H]- 225.06158 136.6
[M+NH4]+ 244.10268 158.6
[M+K]+ 265.03202 148.9
[M+H-H2O]+ 209.06612 142.1
[M+HCOO]- 271.06706 155.6
[M+CH3COO]- 285.08271 174.0
[M+Na-2H]- 247.04353 145.4
[M]+ 226.06831 142.4
[M]- 226.06941 142.4
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.