CID 439294

Scyllo-inosose

Structural Information

Molecular Formula
C6H10O6
SMILES
[C@H]1([C@H](C(=O)[C@H]([C@@H](C1O)O)O)O)O
InChI
InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1?,2-,3+,4+,5-
InChIKey
VYEGBDHSGHXOGT-ZLIBEWLCSA-N
Compound name
(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

452
Patents

178.04774 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.05502 133.0
[M+Na]+ 201.03696 140.9
[M-H]- 177.04046 130.6
[M+NH4]+ 196.08156 150.2
[M+K]+ 217.01090 138.7
[M+H-H2O]+ 161.04500 129.2
[M+HCOO]- 223.04594 147.8
[M+CH3COO]- 237.06159 169.6
[M+Na-2H]- 199.02241 134.1
[M]+ 178.04719 128.3
[M]- 178.04829 128.3
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