CID 6323491

Radicicol

Structural Information

Molecular Formula
C18H17ClO6
SMILES
C[C@@H]1C[C@@H]2[C@H](O2)/C=C\C=C\C(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1
InChI
InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1
InChIKey
WYZWZEOGROVVHK-GTMNPGAYSA-N
Compound name
(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

362
References

6385
Patents

364.07138 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.07866 171.0
[M+Na]+ 387.06060 186.4
[M+NH4]+ 382.10520 177.7
[M+K]+ 403.03454 182.5
[M-H]- 363.06410 182.4
[M+Na-2H]- 385.04605 176.3
[M]+ 364.07083 177.6
[M]- 364.07193 177.6
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