CID 165367103

6-demethylgriseofulvin glucuronide

Structural Information

Molecular Formula
C22H23ClO12
SMILES
C[C@@H]1CC(=O)C=C([C@]12C(=O)C3=C(O2)C(=C(C=C3OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)Cl)OC
InChI
InChI=1S/C22H23ClO12/c1-7-4-8(24)5-11(32-3)22(7)19(28)12-9(31-2)6-10(13(23)17(12)35-22)33-21-16(27)14(25)15(26)18(34-21)20(29)30/h5-7,14-16,18,21,25-27H,4H2,1-3H3,(H,29,30)/t7-,14+,15+,16-,18+,21-,22+/m1/s1
InChIKey
GRSDPCXCWCDMOY-DAAJYQLGSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[(2S,5'R)-7-chloro-1',4-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.0878 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.09508 207.4
[M+Na]+ 537.07702 215.9
[M+NH4]+ 532.12162 210.6
[M+K]+ 553.05096 215.8
[M-H]- 513.08052 209.0
[M+Na-2H]- 535.06247 205.3
[M]+ 514.08725 208.9
[M]- 514.08835 208.9
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.