CID 441140

Griseofulvin

Structural Information

Molecular Formula
C17H17ClO6
SMILES
C[C@@H]1CC(=O)C=C([C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC
InChI
InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1
InChIKey
DDUHZTYCFQRHIY-RBHXEPJQSA-N
Compound name
(2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

3362
References

45144
Patents

352.07138 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.07866 173.5
[M+Na]+ 375.06060 187.0
[M+NH4]+ 370.10520 182.1
[M+K]+ 391.03454 181.2
[M-H]- 351.06410 176.8
[M+Na-2H]- 373.04605 177.5
[M]+ 352.07083 176.8
[M]- 352.07193 176.8
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

patents stripe