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 205.7
[M+Na]+ 537.07702 213.4
[M-H]- 513.08052 212.6
[M+NH4]+ 532.12162 213.1
[M+K]+ 553.05096 214.5
[M+H-H2O]+ 497.08506 201.9
[M+HCOO]- 559.08600 209.3
[M+CH3COO]- 573.10165 239.2
[M+Na-2H]- 535.06247 203.4
[M]+ 514.08725 213.6
[M]- 514.08835 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.