CID 91820336

Desmethyl-dehydro-dechlorogriseofulvin

Structural Information

Molecular Formula
C16H14O6
SMILES
CC1=CC(=O)C=C([C@]12C(=O)C3=C(C=C(C=C3O2)OC)O)OC
InChI
InChI=1S/C16H14O6/c1-8-4-9(17)5-13(21-3)16(8)15(19)14-11(18)6-10(20-2)7-12(14)22-16/h4-7,18H,1-3H3/t16-/m0/s1
InChIKey
FDUZTVVNKDZMKG-INIZCTEOSA-N
Compound name
(2S)-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
2
Annotation Hits

1
References

0
Patents

302.07904 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.08632 162.0
[M+Na]+ 325.06826 173.8
[M-H]- 301.07176 169.7
[M+NH4]+ 320.11286 181.2
[M+K]+ 341.04220 172.0
[M+H-H2O]+ 285.07630 157.0
[M+HCOO]- 347.07724 182.4
[M+CH3COO]- 361.09289 202.3
[M+Na-2H]- 323.05371 166.5
[M]+ 302.07849 168.3
[M]- 302.07959 168.3
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.