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

328
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

patents stripe