CID 161302

6-desmethylgriseofulvin

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: 0
References: 1
Patents: 338.05573 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	339.063006	169.3
[M+Na]+	361.044948	181.6
[M-H]-	337.048454	176.7
[M+NH4]+	356.089553	188.1
[M+K]+	377.018888	178.4
[M+H-H2O]+	321.052990	165.5
[M+HCOO]-	383.053931	183.6
[M+CH3COO]-	397.069581	207.7
[M+Na-2H]-	359.030396	171.8
[M]+	338.05518142	176.6
[M]-	338.05627858	176.6

Literature stripe

literature stripe

Patent stripe

patents stripe