CID 71317160

Griseofulvic acid

Structural Information

Molecular Formula
C16H15ClO6
SMILES
C[C@@H]1CC(=O)CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl
InChI
InChI=1S/C16H15ClO6/c1-7-4-8(18)5-11(19)16(7)15(20)12-9(21-2)6-10(22-3)13(17)14(12)23-16/h6-7H,4-5H2,1-3H3/t7-,16+/m1/s1
InChIKey
YIQRSAKVWZVLDN-QZTNRIJFSA-N
Compound name
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3,3'-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

26
Patents

338.05573 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.06301 168.6
[M+Na]+ 361.04495 180.7
[M-H]- 337.04845 177.0
[M+NH4]+ 356.08955 188.0
[M+K]+ 377.01889 177.7
[M+H-H2O]+ 321.05299 164.7
[M+HCOO]- 383.05393 183.2
[M+CH3COO]- 397.06958 209.7
[M+Na-2H]- 359.03040 170.7
[M]+ 338.05518 175.6
[M]- 338.05628 175.6
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