CID 131770040

6-methyl-griseofulvin

Structural Information

Molecular Formula
C17H17ClO5
SMILES
C[C@@H]1CC(=O)C=C([C@]12C(=O)C3=C(C=C(C(=C3O2)Cl)C)OC)OC
InChI
InChI=1S/C17H17ClO5/c1-8-5-11(21-3)13-15(14(8)18)23-17(16(13)20)9(2)6-10(19)7-12(17)22-4/h5,7,9H,6H2,1-4H3/t9-,17+/m1/s1
InChIKey
QNPINWFXONNRKM-XLFHBGCDSA-N
Compound name
(2S,5'R)-7-chloro-3',4-dimethoxy-5',6-dimethylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.07645 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.08373 171.0
[M+Na]+ 359.06567 183.6
[M-H]- 335.06917 179.7
[M+NH4]+ 354.11027 190.8
[M+K]+ 375.03961 180.2
[M+H-H2O]+ 319.07371 166.8
[M+HCOO]- 381.07465 186.4
[M+CH3COO]- 395.09030 210.6
[M+Na-2H]- 357.05112 173.2
[M]+ 336.07590 179.0
[M]- 336.07700 179.0
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.