Radicicol (C18H17ClO6)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	365.07866	173.3
[M+Na]+	387.06060	185.3
[M-H]-	363.06410	177.9
[M+NH4]+	382.10520	178.7
[M+K]+	403.03454	183.2
[M+H-H2O]+	347.06864	172.5
[M+HCOO]-	409.06958	182.9
[M+CH3COO]-	423.08523	207.7
[M+Na-2H]-	385.04605	176.3
[M]+	364.07083	178.4
[M]-	364.07193	178.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.07866

173.3

[M+Na]+

387.06060

185.3

[M-H]-

363.06410

177.9

[M+NH4]+

382.10520

178.7

[M+K]+

403.03454

183.2

[M+H-H2O]+

347.06864

172.5

[M+HCOO]-

409.06958

182.9

[M+CH3COO]-

423.08523

207.7

[M+Na-2H]-

385.04605

176.3

[M]+

364.07083

178.4

[M]-

364.07193

178.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Radicicol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe