PubChemLite - Ns00117325 (C18H15Cl3O8)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1Cl)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)OC3=C(C=C(C=C3)Cl)Cl

InChI

InChI=1S/C18H15Cl3O8/c19-7-1-3-10(9(21)5-7)27-11-4-2-8(20)6-12(11)28-18-15(24)13(22)14(23)16(29-18)17(25)26/h1-6,13-16,18,22-24H,(H,25,26)/t13-,14-,15+,16-,18?/m0/s1

InChIKey

DNYVWBJVOYZRCX-PDHYLSHYSA-N

Compound name

(2S,3S,4S,5R)-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	464.99053	189.3
[M+Na]+	486.97247	197.6
[M-H]-	462.97597	194.1
[M+NH4]+	482.01707	196.0
[M+K]+	502.94641	194.4
[M+H-H2O]+	446.98051	184.6
[M+HCOO]-	508.98145	189.0
[M+CH3COO]-	522.99710	222.5
[M+Na-2H]-	484.95792	186.8
[M]+	463.98270	194.6
[M]-	463.98380	194.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.99053

189.3

[M+Na]+

486.97247

197.6

[M-H]-

462.97597

194.1

[M+NH4]+

482.01707

196.0

[M+K]+

502.94641

194.4

[M+H-H2O]+

446.98051

184.6

[M+HCOO]-

508.98145

189.0

[M+CH3COO]-

522.99710

222.5

[M+Na-2H]-

484.95792

186.8

[M]+

463.98270

194.6

[M]-

463.98380

194.6

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

Ns00117325

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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