PubChemLite - Radicicol d (C18H19ClO7)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC(C2C=CC(O2)CC(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1)O

InChI

InChI=1S/C18H19ClO7/c1-8-4-12(21)15-3-2-10(26-15)5-9(20)6-11-16(18(24)25-8)13(22)7-14(23)17(11)19/h2-3,7-8,10,12,15,21-23H,4-6H2,1H3/t8-,10?,12?,15?/m1/s1

InChIKey

QQPHIAUHVZLJOT-ZPHDGDPNSA-N

Compound name

(13R)-6-chloro-7,9,15-trihydroxy-13-methyl-12,19-dioxatricyclo[14.2.1.05,10]nonadeca-5(10),6,8,17-tetraene-3,11-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]+	383.08922	183.3
[M+Na]+	405.07116	192.8
[M-H]-	381.07466	184.2
[M+NH4]+	400.11576	194.0
[M+K]+	421.04510	190.6
[M+H-H2O]+	365.07920	184.0
[M+HCOO]-	427.08014	189.4
[M+CH3COO]-	441.09579	207.8
[M+Na-2H]-	403.05661	182.9
[M]+	382.08139	184.4
[M]-	382.08249	184.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.08922

183.3

[M+Na]+

405.07116

192.8

[M-H]-

381.07466

184.2

[M+NH4]+

400.11576

194.0

[M+K]+

421.04510

190.6

[M+H-H2O]+

365.07920

184.0

[M+HCOO]-

427.08014

189.4

[M+CH3COO]-

441.09579

207.8

[M+Na-2H]-

403.05661

182.9

[M]+

382.08139

184.4

[M]-

382.08249

184.4

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

Radicicol d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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