PubChemLite - Schembl10149980 (C18H18Cl2O6)

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)Cl)O

InChI

InChI=1S/C18H18Cl2O6/c1-9-6-13(22)12(19)5-3-2-4-10(21)7-11-16(18(25)26-9)14(23)8-15(24)17(11)20/h2-5,8-9,12-13,22-24H,6-7H2,1H3/b4-2+,5-3-/t9-,12+,13-/m1/s1

InChIKey

MQEXBOUTQRMRFJ-DNUHDEBKSA-N

Compound name

(4R,6R,7S,8Z,10E)-7,15-dichloro-6,16,18-trihydroxy-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]+	401.05531	185.2
[M+Na]+	423.03725	195.8
[M-H]-	399.04075	186.1
[M+NH4]+	418.08185	193.9
[M+K]+	439.01119	191.3
[M+H-H2O]+	383.04529	185.1
[M+HCOO]-	445.04623	189.8
[M+CH3COO]-	459.06188	208.4
[M+Na-2H]-	421.02270	183.6
[M]+	400.04748	185.9
[M]-	400.04858	185.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.05531

185.2

[M+Na]+

423.03725

195.8

[M-H]-

399.04075

186.1

[M+NH4]+

418.08185

193.9

[M+K]+

439.01119

191.3

[M+H-H2O]+

383.04529

185.1

[M+HCOO]-

445.04623

189.8

[M+CH3COO]-

459.06188

208.4

[M+Na-2H]-

421.02270

183.6

[M]+

400.04748

185.9

[M]-

400.04858

185.9

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

Schembl10149980

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe