PubChemLite - Chembl559732 (C18H19ClO7)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]([C@H](/C=C\C=C\C(=O)CC2=C(C(=CC(=C2Cl)O)O)C(=O)O1)O)O

InChI

InChI=1S/C18H19ClO7/c1-9-6-13(22)12(21)5-3-2-4-10(20)7-11-16(18(25)26-9)14(23)8-15(24)17(11)19/h2-5,8-9,12-13,21-24H,6-7H2,1H3/b4-2+,5-3-/t9-,12+,13-/m1/s1

InChIKey

CLGQXJMBZGYSJL-DNUHDEBKSA-N

Compound name

(4R,6R,7S,8Z,10E)-15-chloro-6,7,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),8,10,15,17-pentaene-2,12-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	183.0
[M+Na]+	405.07116	192.5
[M-H]-	381.07466	183.0
[M+NH4]+	400.11576	190.9
[M+K]+	421.04510	189.0
[M+H-H2O]+	365.07920	182.1
[M+HCOO]-	427.08014	191.0
[M+CH3COO]-	441.09579	204.7
[M+Na-2H]-	403.05661	181.7
[M]+	382.08139	181.9
[M]-	382.08249	181.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.08922

183.0

[M+Na]+

405.07116

192.5

[M-H]-

381.07466

183.0

[M+NH4]+

400.11576

190.9

[M+K]+

421.04510

189.0

[M+H-H2O]+

365.07920

182.1

[M+HCOO]-

427.08014

191.0

[M+CH3COO]-

441.09579

204.7

[M+Na-2H]-

403.05661

181.7

[M]+

382.08139

181.9

[M]-

382.08249

181.9

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

Chembl559732

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe