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]+	464.990526	189.3
[M+Na]+	486.972468	197.6
[M-H]-	462.975974	194.1
[M+NH4]+	482.017073	196.0
[M+K]+	502.946408	194.4
[M+H-H2O]+	446.980510	184.6
[M+HCOO]-	508.981451	189.0
[M+CH3COO]-	522.997101	222.5
[M+Na-2H]-	484.957916	186.8
[M]+	463.98270142	194.6
[M]-	463.98379858	194.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.990526

189.3

[M+Na]+

486.972468

197.6

[M-H]-

462.975974

194.1

[M+NH4]+

482.017073

196.0

[M+K]+

502.946408

194.4

[M+H-H2O]+

446.980510

184.6

[M+HCOO]-

508.981451

189.0

[M+CH3COO]-

522.997101

222.5

[M+Na-2H]-

484.957916

186.8

[M]+

463.98270142

194.6

[M]-

463.98379858

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

Patent stripe