CID 91820110

Desmethyl-dehydrogriseofulvin

Structural Information

Molecular Formula
C16H13ClO6
SMILES
CC1=CC(=O)C=C([C@]12C(=O)C3=C(O2)C(=C(C=C3O)OC)Cl)OC
InChI
InChI=1S/C16H13ClO6/c1-7-4-8(18)5-11(22-3)16(7)15(20)12-9(19)6-10(21-2)13(17)14(12)23-16/h4-6,19H,1-3H3/t16-/m0/s1
InChIKey
CBXSKYYDMDVVJP-INIZCTEOSA-N
Compound name
(2S)-7-chloro-4-hydroxy-3',6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.04007 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.04735 168.7
[M+Na]+ 359.02929 182.9
[M+NH4]+ 354.07389 177.2
[M+K]+ 375.00323 177.3
[M-H]- 335.03279 171.8
[M+Na-2H]- 357.01474 173.2
[M]+ 336.03952 172.0
[M]- 336.04062 172.0
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

No patent data available for this compound.