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
2
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]+ 515.095076 205.7
[M+Na]+ 537.077018 213.4
[M-H]- 513.080524 212.6
[M+NH4]+ 532.121623 213.1
[M+K]+ 553.050958 214.5
[M+H-H2O]+ 497.085060 201.9
[M+HCOO]- 559.086001 209.3
[M+CH3COO]- 573.101651 239.2
[M+Na-2H]- 535.062466 203.4
[M]+ 514.08725142 213.6
[M]- 514.08834858 213.6
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.