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 168.0
[M+Na]+ 359.02929 181.4
[M-H]- 335.03279 176.0
[M+NH4]+ 354.07389 187.1
[M+K]+ 375.00323 178.1
[M+H-H2O]+ 319.03733 164.1
[M+HCOO]- 381.03827 183.9
[M+CH3COO]- 395.05392 207.3
[M+Na-2H]- 357.01474 171.5
[M]+ 336.03952 176.9
[M]- 336.04062 176.9
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.