CID 161302

6-demethylgriseofulvin

Structural Information

Molecular Formula
C16H15ClO6
SMILES
CC1CC(=O)C=C(C12C(=O)C3=C(C=C(C(=C3O2)Cl)O)OC)OC
InChI
InChI=1S/C16H15ClO6/c1-7-4-8(18)5-11(22-3)16(7)15(20)12-10(21-2)6-9(19)13(17)14(12)23-16/h5-7,19H,4H2,1-3H3
InChIKey
SYNGDIBHUPXIQA-UHFFFAOYSA-N
Compound name
7-chloro-6-hydroxy-3',4-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

2
Patents

338.05573 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.06301 169.3
[M+Na]+ 361.04495 181.6
[M-H]- 337.04845 176.7
[M+NH4]+ 356.08955 188.1
[M+K]+ 377.01889 178.4
[M+H-H2O]+ 321.05299 165.5
[M+HCOO]- 383.05393 183.6
[M+CH3COO]- 397.06958 207.7
[M+Na-2H]- 359.03040 171.8
[M]+ 338.05518 176.6
[M]- 338.05628 176.6
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