CID 129628055

Sorbityl furfural

Structural Information

Molecular Formula
C11H16O8
SMILES
C1=COC(=C1C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O)C=O
InChI
InChI=1S/C11H16O8/c12-3-6(14)9(16)11(18)10(17)8(15)5-1-2-19-7(5)4-13/h1-2,4,6,8-12,14-18H,3H2/t6-,8?,9+,10+,11-/m0/s1
InChIKey
PWMNTFUPTLXAQX-MFQWAGLUSA-N
Compound name
3-[(2R,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexyl]furan-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

276.0845 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.09178 160.6
[M+Na]+ 299.07372 163.1
[M-H]- 275.07722 156.4
[M+NH4]+ 294.11832 171.9
[M+K]+ 315.04766 163.5
[M+H-H2O]+ 259.08176 155.1
[M+HCOO]- 321.08270 171.8
[M+CH3COO]- 335.09835 185.8
[M+Na-2H]- 297.05917 157.0
[M]+ 276.08395 159.2
[M]- 276.08505 159.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.