CID 24066885

Dechlorogriseofulvin

Structural Information

Molecular Formula
C17H18O6
SMILES
C[C@@H]1CC(=O)C=C([C@]12C(=O)C3=C(O2)C=C(C=C3OC)OC)OC
InChI
InChI=1S/C17H18O6/c1-9-5-10(18)6-14(22-4)17(9)16(19)15-12(21-3)7-11(20-2)8-13(15)23-17/h6-9H,5H2,1-4H3/t9-,17+/m1/s1
InChIKey
QPCYNIYZPDJCMB-XLFHBGCDSA-N
Compound name
(2S,5'R)-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

11
Patents

318.11035 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.11763 167.0
[M+Na]+ 341.09957 177.8
[M-H]- 317.10307 175.4
[M+NH4]+ 336.14417 186.2
[M+K]+ 357.07351 176.7
[M+H-H2O]+ 301.10761 161.6
[M+HCOO]- 363.10855 187.1
[M+CH3COO]- 377.12420 207.9
[M+Na-2H]- 339.08502 170.5
[M]+ 318.10980 173.9
[M]- 318.11090 173.9
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

patents stripe