PubChemLite - Ns00117468 (C18H13Cl3O9)

Structural Information

Molecular Formula

SMILES

C1=C2C(=CC(=C1OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)Cl)OC4=CC(=C(C=C4O2)Cl)Cl

InChI

InChI=1S/C18H13Cl3O9/c19-5-1-9-10(2-6(5)20)28-12-4-8(7(21)3-11(12)27-9)29-18-15(24)13(22)14(23)16(30-18)17(25)26/h1-4,13-16,18,22-24H,(H,25,26)/t13-,14-,15+,16-,18?/m0/s1

InChIKey

KAHALRUUUAHVDH-PDHYLSHYSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3,7,8-trichlorodibenzo-p-dioxin-2-yl)oxyoxane-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]+	478.96980	193.3
[M+Na]+	500.95174	202.7
[M-H]-	476.95524	198.3
[M+NH4]+	495.99634	199.2
[M+K]+	516.92568	202.6
[M+H-H2O]+	460.95978	189.3
[M+HCOO]-	522.96072	188.0
[M+CH3COO]-	536.97637	201.3
[M+Na-2H]-	498.93719	194.3
[M]+	477.96197	200.9
[M]-	477.96307	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.96980

193.3

[M+Na]+

500.95174

202.7

[M-H]-

476.95524

198.3

[M+NH4]+

495.99634

199.2

[M+K]+

516.92568

202.6

[M+H-H2O]+

460.95978

189.3

[M+HCOO]-

522.96072

188.0

[M+CH3COO]-

536.97637

201.3

[M+Na-2H]-

498.93719

194.3

[M]+

477.96197

200.9

[M]-

477.96307

200.9

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

Ns00117468

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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