CID 5275345

(4r,5s,6r)-4,5,6-trihydroxy-3-methoxy-5-methyl-cyclohex-2-en-1-one

Structural Information

Molecular Formula
C8H12O5
SMILES
C[C@@]1([C@H](C(=CC(=O)[C@@H]1O)OC)O)O
InChI
InChI=1S/C8H12O5/c1-8(12)6(10)4(9)3-5(13-2)7(8)11/h3,6-7,10-12H,1-2H3/t6-,7-,8+/m0/s1
InChIKey
CQQQJOUVFXTXRF-BIIVOSGPSA-N
Compound name
(4R,5S,6R)-4,5,6-trihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

188.06847 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.07575 135.1
[M+Na]+ 211.05769 144.2
[M-H]- 187.06119 135.7
[M+NH4]+ 206.10229 155.5
[M+K]+ 227.03163 142.8
[M+H-H2O]+ 171.06573 131.8
[M+HCOO]- 233.06667 153.8
[M+CH3COO]- 247.08232 175.4
[M+Na-2H]- 209.04314 139.3
[M]+ 188.06792 134.8
[M]- 188.06902 134.8
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.