CID 122706204

(4r,5r)-3,4,5-trihydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one

Structural Information

Molecular Formula
C8H12O6
SMILES
COC1=C([C@@H]([C@@](CC1=O)(CO)O)O)O
InChI
InChI=1S/C8H12O6/c1-14-6-4(10)2-8(13,3-9)7(12)5(6)11/h7,9,11-13H,2-3H2,1H3/t7-,8+/m0/s1
InChIKey
KENOUOLPKKQXMX-JGVFFNPUSA-N
Compound name
(4R,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

36
Patents

204.06339 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.07067 138.7
[M+Na]+ 227.05261 147.2
[M-H]- 203.05611 137.8
[M+NH4]+ 222.09721 157.6
[M+K]+ 243.02655 145.6
[M+H-H2O]+ 187.06065 135.3
[M+HCOO]- 249.06159 156.0
[M+CH3COO]- 263.07724 175.5
[M+Na-2H]- 225.03806 142.5
[M]+ 204.06284 138.1
[M]- 204.06394 138.1
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.