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
8
Annotation Hits

3367
References

53599
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 173.3
[M+Na]+ 375.06060 185.7
[M-H]- 351.06410 182.0
[M+NH4]+ 370.10520 192.3
[M+K]+ 391.03454 183.0
[M+H-H2O]+ 335.06864 169.0
[M+HCOO]- 397.06958 188.8
[M+CH3COO]- 411.08523 212.9
[M+Na-2H]- 373.04605 175.8
[M]+ 352.07083 182.8
[M]- 352.07193 182.8
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.